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

C42H81O8P — CID 138267115

IUPAC[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] tetracosanoate
SMILESCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC
InChIInChI=1S/C42H81O8P/c1-4-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-41(43)47-38-40(39-49-51(45,46)48-6-3)50-42(44)37-35-33-31-28-16-14-12-10-8-5-2/h10,12,40H,4-9,11,13-39H2,1-3H3,(H,45,46)/b12-10-
InChIKeyTUWSHKBIUUZGGN-BENRWUELSA-N
MW745.08 g/mol
LogP13.28
Rot. Bonds40

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

[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] tetracosanoate (PubChem CID 138267115) has the molecular formula C42H81O8P and a molecular weight of 745.08 g/mol. Its IUPAC name is [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] tetracosanoate.

Molecular Properties

Compound Name[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] tetracosanoate
PubChem CID138267115
Molecular FormulaC42H81O8P
Molecular Weight745.08 g/mol
Exact Mass744.57
IUPAC Name[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] tetracosanoate
SMILESCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC
InChIInChI=1S/C42H81O8P/c1-4-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-41(43)47-38-40(39-49-51(45,46)48-6-3)50-42(44)37-35-33-31-28-16-14-12-10-8-5-2/h10,12,40H,4-9,11,13-39H2,1-3H3,(H,45,46)/b12-10-
InChIKeyTUWSHKBIUUZGGN-BENRWUELSA-N
XLogP13.28
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.08
LogP ≤ 513.28
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] henicosanoate
CID 138297597
[(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] tetracosanoate?
The IUPAC name of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] tetracosanoate (CID 138267115) is [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] tetracosanoate.
What is the SMILES notation for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] tetracosanoate?
The canonical SMILES for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] tetracosanoate is CCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC.
What is the InChIKey of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] tetracosanoate?
The InChIKey is TUWSHKBIUUZGGN-BENRWUELSA-N. The full InChI is InChI=1S/C42H81O8P/c1-4-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-41(43)47-38-40(39-49-51(45,46)48-6-3)50-42(44)37-35-33-31-28-16-14-12-10-8-5-2/h10,12,40H,4-9,11,13-39H2,1-3H3,(H,45,46)/b12-10-.
What are the key properties of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] tetracosanoate?
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] tetracosanoate has a molecular weight of 745.08 g/mol, XLogP of 13.28, 40 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] tetracosanoate is sourced from PubChem (CID 138267115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).