[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate

C36H69O10P — CID 75959375

IUPAC[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate
SMILESCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C36H69O10P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-20-17-14-12-10-8-6-4-2/h13,15,33-34,37-38H,3-12,14,16-32H2,1-2H3,(H,41,42)
InChIKeyZRLOULAYSOHIEF-UHFFFAOYSA-N
MW692.91 g/mol
LogP8.89
Rot. Bonds35

About [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate (PubChem CID 75959375) has the molecular formula C36H69O10P and a molecular weight of 692.91 g/mol. Its IUPAC name is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate.

Molecular Properties

Compound Name[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate
PubChem CID75959375
Molecular FormulaC36H69O10P
Molecular Weight692.91 g/mol
Exact Mass692.46
IUPAC Name[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate
SMILESCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C36H69O10P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-20-17-14-12-10-8-6-4-2/h13,15,33-34,37-38H,3-12,14,16-32H2,1-2H3,(H,41,42)
InChIKeyZRLOULAYSOHIEF-UHFFFAOYSA-N
XLogP8.89
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (E)-icos-13-enoate
CID 134735497
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (E)-octadec-7-enoate
CID 134754350
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (Z)-icos-11-enoate
CID 52926504
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-docos-13-enoate
CID 134726245
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (E)-hexadec-9-enoate
CID 102515281
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (E)-pentadec-9-enoate
CID 134734409
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] pentadecanoate
CID 134768738
[(2R)-1-decanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate
CID 134754165
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate
CID 134719978
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] heptadecanoate
CID 138271698
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (Z)-octadec-11-enoate
CID 53480614
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] octadecanoate
CID 162822330

Frequently Asked Questions

What is the IUPAC name of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate?
The IUPAC name of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate (CID 75959375) is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate.
What is the SMILES notation for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate?
The canonical SMILES for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate is CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate?
The InChIKey is ZRLOULAYSOHIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H69O10P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-20-17-14-12-10-8-6-4-2/h13,15,33-34,37-38H,3-12,14,16-32H2,1-2H3,(H,41,42).
What are the key properties of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate?
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate has a molecular weight of 692.91 g/mol, XLogP of 8.89, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate is sourced from PubChem (CID 75959375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).