2,3-dihydroxypropyl [3-(2-methylpentadecanoyloxy)-2-octadec-9-enoyloxypropyl] phosphate

C40H76O10P- — CID 164806300

IUPAC2,3-dihydroxypropyl [3-(2-methylpentadecanoyloxy)-2-octadec-9-enoyloxypropyl] phosphate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)C(C)CCCCCCCCCCCCC)COP(=O)([O-])OCC(O)CO
InChIInChI=1S/C40H77O10P/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-29-31-39(43)50-38(35-49-51(45,46)48-33-37(42)32-41)34-47-40(44)36(3)30-28-26-24-22-20-15-13-11-9-7-5-2/h17-18,36-38,41-42H,4-16,19-35H2,1-3H3,(H,45,46)/p-1
InChIKeyVOZVBSJZMBRIIR-UHFFFAOYSA-M
MW748.01 g/mol
LogP9.67
Rot. Bonds38

About 2,3-dihydroxypropyl [3-(2-methylpentadecanoyloxy)-2-octadec-9-enoyloxypropyl] phosphate

2,3-dihydroxypropyl [3-(2-methylpentadecanoyloxy)-2-octadec-9-enoyloxypropyl] phosphate (PubChem CID 164806300) has the molecular formula C40H76O10P- and a molecular weight of 748.01 g/mol. Its IUPAC name is 2,3-dihydroxypropyl [3-(2-methylpentadecanoyloxy)-2-octadec-9-enoyloxypropyl] phosphate.

Molecular Properties

Compound Name2,3-dihydroxypropyl [3-(2-methylpentadecanoyloxy)-2-octadec-9-enoyloxypropyl] phosphate
PubChem CID164806300
Molecular FormulaC40H76O10P-
Molecular Weight748.01 g/mol
Exact Mass747.52
IUPAC Name2,3-dihydroxypropyl [3-(2-methylpentadecanoyloxy)-2-octadec-9-enoyloxypropyl] phosphate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)C(C)CCCCCCCCCCCCC)COP(=O)([O-])OCC(O)CO
InChIInChI=1S/C40H77O10P/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-29-31-39(43)50-38(35-49-51(45,46)48-33-37(42)32-41)34-47-40(44)36(3)30-28-26-24-22-20-15-13-11-9-7-5-2/h17-18,36-38,41-42H,4-16,19-35H2,1-3H3,(H,45,46)/p-1
InChIKeyVOZVBSJZMBRIIR-UHFFFAOYSA-M
XLogP9.67
TPSA151.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.01
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 171156742
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 71296223
sodium 2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 162343472
[(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate
CID 146036991
sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate
CID 171042360
2,3-dihydroxypropyl [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] phosphate
CID 140699960
azanium 2,3-dihydroxypropyl [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate
CID 5283513
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] phosphate
CID 71296222
sodium 2,4-dihydroxybutyl [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate
CID 171361577
sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate
CID 23683491
sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate
CID 75228758
[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] phosphate
CID 86289673

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl [3-(2-methylpentadecanoyloxy)-2-octadec-9-enoyloxypropyl] phosphate?
The IUPAC name of 2,3-dihydroxypropyl [3-(2-methylpentadecanoyloxy)-2-octadec-9-enoyloxypropyl] phosphate (CID 164806300) is 2,3-dihydroxypropyl [3-(2-methylpentadecanoyloxy)-2-octadec-9-enoyloxypropyl] phosphate.
What is the SMILES notation for 2,3-dihydroxypropyl [3-(2-methylpentadecanoyloxy)-2-octadec-9-enoyloxypropyl] phosphate?
The canonical SMILES for 2,3-dihydroxypropyl [3-(2-methylpentadecanoyloxy)-2-octadec-9-enoyloxypropyl] phosphate is CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)C(C)CCCCCCCCCCCCC)COP(=O)([O-])OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl [3-(2-methylpentadecanoyloxy)-2-octadec-9-enoyloxypropyl] phosphate?
The InChIKey is VOZVBSJZMBRIIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H77O10P/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-29-31-39(43)50-38(35-49-51(45,46)48-33-37(42)32-41)34-47-40(44)36(3)30-28-26-24-22-20-15-13-11-9-7-5-2/h17-18,36-38,41-42H,4-16,19-35H2,1-3H3,(H,45,46)/p-1.
What are the key properties of 2,3-dihydroxypropyl [3-(2-methylpentadecanoyloxy)-2-octadec-9-enoyloxypropyl] phosphate?
2,3-dihydroxypropyl [3-(2-methylpentadecanoyloxy)-2-octadec-9-enoyloxypropyl] phosphate has a molecular weight of 748.01 g/mol, XLogP of 9.67, 38 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl [3-(2-methylpentadecanoyloxy)-2-octadec-9-enoyloxypropyl] phosphate is sourced from PubChem (CID 164806300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).