(Z)-9-pentadecanoyloxyhexacos-15-enoic acid

C41H78O4 — CID 138187924

IUPAC(Z)-9-pentadecanoyloxyhexacos-15-enoic acid
SMILESCCCCCCCCCC/C=C\CCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C41H78O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-27-31-35-39(36-32-28-26-29-33-37-40(42)43)45-41(44)38-34-30-25-23-21-16-14-12-10-8-6-4-2/h19-20,39H,3-18,21-38H2,1-2H3,(H,42,43)/b20-19-
InChIKeyJPVPDBAMWNMTOM-VXPUYCOJSA-N
MW635.07 g/mol
LogP13.84
Rot. Bonds37

About (Z)-9-pentadecanoyloxyhexacos-15-enoic acid

(Z)-9-pentadecanoyloxyhexacos-15-enoic acid (PubChem CID 138187924) has the molecular formula C41H78O4 and a molecular weight of 635.07 g/mol. Its IUPAC name is (Z)-9-pentadecanoyloxyhexacos-15-enoic acid.

Molecular Properties

Compound Name(Z)-9-pentadecanoyloxyhexacos-15-enoic acid
PubChem CID138187924
Molecular FormulaC41H78O4
Molecular Weight635.07 g/mol
Exact Mass634.59
IUPAC Name(Z)-9-pentadecanoyloxyhexacos-15-enoic acid
SMILESCCCCCCCCCC/C=C\CCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C41H78O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-27-31-35-39(36-32-28-26-29-33-37-40(42)43)45-41(44)38-34-30-25-23-21-16-14-12-10-8-6-4-2/h19-20,39H,3-18,21-38H2,1-2H3,(H,42,43)/b20-19-
InChIKeyJPVPDBAMWNMTOM-VXPUYCOJSA-N
XLogP13.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.07
LogP ≤ 513.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
CID 138158627
6-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134730265
14-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134726345
12-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134743453
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498
7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
CID 138142268
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
CID 134743447

Frequently Asked Questions

What is the IUPAC name of (Z)-9-pentadecanoyloxyhexacos-15-enoic acid?
The IUPAC name of (Z)-9-pentadecanoyloxyhexacos-15-enoic acid (CID 138187924) is (Z)-9-pentadecanoyloxyhexacos-15-enoic acid.
What is the SMILES notation for (Z)-9-pentadecanoyloxyhexacos-15-enoic acid?
The canonical SMILES for (Z)-9-pentadecanoyloxyhexacos-15-enoic acid is CCCCCCCCCC/C=C\CCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of (Z)-9-pentadecanoyloxyhexacos-15-enoic acid?
The InChIKey is JPVPDBAMWNMTOM-VXPUYCOJSA-N. The full InChI is InChI=1S/C41H78O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-27-31-35-39(36-32-28-26-29-33-37-40(42)43)45-41(44)38-34-30-25-23-21-16-14-12-10-8-6-4-2/h19-20,39H,3-18,21-38H2,1-2H3,(H,42,43)/b20-19-.
What are the key properties of (Z)-9-pentadecanoyloxyhexacos-15-enoic acid?
(Z)-9-pentadecanoyloxyhexacos-15-enoic acid has a molecular weight of 635.07 g/mol, XLogP of 13.84, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-9-pentadecanoyloxyhexacos-15-enoic acid is sourced from PubChem (CID 138187924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).