[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate

C38H73O8P — CID 138128633

IUPAC[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC
InChIInChI=1S/C38H73O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)44-6-3)34-43-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h17,19,36H,4-16,18,20-35H2,1-3H3,(H,41,42)/b19-17-
InChIKeyBODBZFOVPPMOQX-ZPHPHTNESA-N
MW688.97 g/mol
LogP11.72
Rot. Bonds36

About [1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate

[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate (PubChem CID 138128633) has the molecular formula C38H73O8P and a molecular weight of 688.97 g/mol. Its IUPAC name is [1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate.

Molecular Properties

Compound Name[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate
PubChem CID138128633
Molecular FormulaC38H73O8P
Molecular Weight688.97 g/mol
Exact Mass688.50
IUPAC Name[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC
InChIInChI=1S/C38H73O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)44-6-3)34-43-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h17,19,36H,4-16,18,20-35H2,1-3H3,(H,41,42)/b19-17-
InChIKeyBODBZFOVPPMOQX-ZPHPHTNESA-N
XLogP11.72
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.97
LogP ≤ 511.72
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'}

Analyze [1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138295311
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate
CID 138159799
[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-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate?
The IUPAC name of [1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate (CID 138128633) is [1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate.
What is the SMILES notation for [1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate?
The canonical SMILES for [1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate is CCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC.
What is the InChIKey of [1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate?
The InChIKey is BODBZFOVPPMOQX-ZPHPHTNESA-N. The full InChI is InChI=1S/C38H73O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)44-6-3)34-43-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h17,19,36H,4-16,18,20-35H2,1-3H3,(H,41,42)/b19-17-.
What are the key properties of [1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate?
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate has a molecular weight of 688.97 g/mol, XLogP of 11.72, 36 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-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate is sourced from PubChem (CID 138128633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).