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Basic Information
CAS No.: 62700-69-0
Name: 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-(2,3-dihydroxypropoxy)phosphinic acid
Molecular Structure:
Molecular Structure of 62700-69-0 (2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-(2,3-dihydroxypropoxy)phosphinic acid)
Formula: C42H79O10P
Molecular Weight: 775.0444
Synonyms: 2, 3-Bis[[(Z)-octadec-9-enoyl]oxy]propoxy-(2, 3-dihydroxypropoxy)phosphinic acid;
Density: 1.038 g/cm3
Boiling Point: 795.8 °C at 760 mmHg
Flash Point: 435.1 °C
PSA: 158.63000
LogP: 11.00320
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Specification

The PhosphoLipid-DOPG, with the CAS registry number 62700-69-0, is also known as 2, 3-Bis[[(Z)-octadec-9-enoyl]oxy]propoxy-(2, 3-dihydroxypropoxy)phosphinic acid. This chemical's molecular formula is C42H79O10P and molecular weight is 775.0444. What's more, its IUPAC name is [3-[2, 3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate.

Physical properties about PhosphoLipid-DOPG are: (1)ACD/LogP: 14.12; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 10.7; (4)ACD/LogD (pH 7.4): 10.62; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 439339.59; (8)ACD/KOC (pH 7.4): 361472.25; (9)#H bond acceptors: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 44; (12)Polar Surface Area: 125.63 Å2; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 215.18 cm3; (15)Molar Volume: 746.1 cm3; (16)Polarizability: 85.3×10-24 cm3; (17)Surface Tension: 40.5 dyne/cm; (18)Density: 1.038 g/cm3; (19)Flash Point: 435.1 °C; (20)Enthalpy of Vaporization: 131.84 kJ/mol; (21)Boiling Point: 795.8 °C at 760 mmHg; (22)Vapour Pressure: 2.78E-29 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCCCC/C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC
(2) InChI: InChI=1/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17+,20-18-
(3) InChIKey: DSNRWDQKZIEDDB-NADBREJJBY