[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate

C41H79O8P — CID 138159799

IUPAC[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate
SMILESCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC
InChIInChI=1S/C41H79O8P/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)47-6-3)37-46-40(42)35-33-31-29-27-25-18-16-14-12-10-8-5-2/h20-21,39H,4-19,22-38H2,1-3H3,(H,44,45)/b21-20-
InChIKeyGGKJIOSZFLKAGO-MRCUWXFGSA-N
MW731.05 g/mol
LogP12.89
Rot. Bonds39

About [1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate

[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate (PubChem CID 138159799) has the molecular formula C41H79O8P and a molecular weight of 731.05 g/mol. Its IUPAC name is [1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate.

Molecular Properties

Compound Name[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate
PubChem CID138159799
Molecular FormulaC41H79O8P
Molecular Weight731.05 g/mol
Exact Mass730.55
IUPAC Name[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate
SMILESCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC
InChIInChI=1S/C41H79O8P/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)47-6-3)37-46-40(42)35-33-31-29-27-25-18-16-14-12-10-8-5-2/h20-21,39H,4-19,22-38H2,1-3H3,(H,44,45)/b21-20-
InChIKeyGGKJIOSZFLKAGO-MRCUWXFGSA-N
XLogP12.89
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.05
LogP ≤ 512.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-henicos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138312567
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 138241929
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-henicos-11-enoyl]oxypropyl] tricosanoate
CID 138215342
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate
CID 138132562
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 10283746
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] tricosanoate
CID 138125282
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate
CID 138128633
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138295311
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate
CID 138276195
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate
CID 138299037
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] henicosanoate
CID 138297597
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] tetracosanoate
CID 138267115

Frequently Asked Questions

What is the IUPAC name of [1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate?
The IUPAC name of [1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate (CID 138159799) is [1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate.
What is the SMILES notation for [1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate?
The canonical SMILES for [1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC.
What is the InChIKey of [1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate?
The InChIKey is GGKJIOSZFLKAGO-MRCUWXFGSA-N. The full InChI is InChI=1S/C41H79O8P/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)47-6-3)37-46-40(42)35-33-31-29-27-25-18-16-14-12-10-8-5-2/h20-21,39H,4-19,22-38H2,1-3H3,(H,44,45)/b21-20-.
What are the key properties of [1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate?
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate has a molecular weight of 731.05 g/mol, XLogP of 12.89, 39 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate is sourced from PubChem (CID 138159799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).