[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] henicosanoate

C39H75O8P — CID 138297597

IUPAC[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] henicosanoate
SMILESCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC
InChIInChI=1S/C39H75O8P/c1-4-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-38(40)44-35-37(36-46-48(42,43)45-6-3)47-39(41)34-32-30-28-25-16-14-12-10-8-5-2/h10,12,37H,4-9,11,13-36H2,1-3H3,(H,42,43)/b12-10-
InChIKeyXLTHEISJFXDLIF-BENRWUELSA-N
MW703.00 g/mol
LogP12.11
Rot. Bonds37

About [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] henicosanoate

[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] henicosanoate (PubChem CID 138297597) has the molecular formula C39H75O8P and a molecular weight of 703.00 g/mol. Its IUPAC name is [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] henicosanoate.

Molecular Properties

Compound Name[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] henicosanoate
PubChem CID138297597
Molecular FormulaC39H75O8P
Molecular Weight703.00 g/mol
Exact Mass702.52
IUPAC Name[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] henicosanoate
SMILESCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC
InChIInChI=1S/C39H75O8P/c1-4-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-38(40)44-35-37(36-46-48(42,43)45-6-3)47-39(41)34-32-30-28-25-16-14-12-10-8-5-2/h10,12,37H,4-9,11,13-36H2,1-3H3,(H,42,43)/b12-10-
InChIKeyXLTHEISJFXDLIF-BENRWUELSA-N
XLogP12.11
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.00
LogP ≤ 512.11
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

[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] tetracosanoate
CID 138267115
[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tridec-9-enoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate
CID 154815621
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] tricosanoate
CID 138125282
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-henicos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138312567
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] (Z)-tridec-9-enoate
CID 138204047
[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
[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
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate
CID 138159799

Frequently Asked Questions

What is the IUPAC name of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] henicosanoate?
The IUPAC name of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] henicosanoate (CID 138297597) is [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] henicosanoate.
What is the SMILES notation for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] henicosanoate?
The canonical SMILES for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] henicosanoate is CCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC.
What is the InChIKey of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] henicosanoate?
The InChIKey is XLTHEISJFXDLIF-BENRWUELSA-N. The full InChI is InChI=1S/C39H75O8P/c1-4-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-38(40)44-35-37(36-46-48(42,43)45-6-3)47-39(41)34-32-30-28-25-16-14-12-10-8-5-2/h10,12,37H,4-9,11,13-36H2,1-3H3,(H,42,43)/b12-10-.
What are the key properties of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] henicosanoate?
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] henicosanoate has a molecular weight of 703.00 g/mol, XLogP of 12.11, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 138297597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).