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

C42H80O4 — CID 138270281

IUPAC(Z)-9-hexadecanoyloxyhexacos-15-enoic acid
SMILESCCCCCCCCCC/C=C\CCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H80O4/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-28-32-36-40(37-33-29-27-30-34-38-41(43)44)46-42(45)39-35-31-26-24-22-19-16-14-12-10-8-6-4-2/h20-21,40H,3-19,22-39H2,1-2H3,(H,43,44)/b21-20-
InChIKeyUETXZGXJOPKAGH-MRCUWXFGSA-N
MW649.10 g/mol
LogP14.23
Rot. Bonds38

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

(Z)-9-hexadecanoyloxyhexacos-15-enoic acid (PubChem CID 138270281) has the molecular formula C42H80O4 and a molecular weight of 649.10 g/mol. Its IUPAC name is (Z)-9-hexadecanoyloxyhexacos-15-enoic acid.

Molecular Properties

Compound Name(Z)-9-hexadecanoyloxyhexacos-15-enoic acid
PubChem CID138270281
Molecular FormulaC42H80O4
Molecular Weight649.10 g/mol
Exact Mass648.61
IUPAC Name(Z)-9-hexadecanoyloxyhexacos-15-enoic acid
SMILESCCCCCCCCCC/C=C\CCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H80O4/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-28-32-36-40(37-33-29-27-30-34-38-41(43)44)46-42(45)39-35-31-26-24-22-19-16-14-12-10-8-6-4-2/h20-21,40H,3-19,22-39H2,1-2H3,(H,43,44)/b21-20-
InChIKeyUETXZGXJOPKAGH-MRCUWXFGSA-N
XLogP14.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.10
LogP ≤ 514.23
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'}

Analyze (Z)-9-hexadecanoyloxyhexacos-15-enoic acid 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

(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-hexadecanoyloxyhexacos-15-enoic acid?
The IUPAC name of (Z)-9-hexadecanoyloxyhexacos-15-enoic acid (CID 138270281) is (Z)-9-hexadecanoyloxyhexacos-15-enoic acid.
What is the SMILES notation for (Z)-9-hexadecanoyloxyhexacos-15-enoic acid?
The canonical SMILES for (Z)-9-hexadecanoyloxyhexacos-15-enoic acid is CCCCCCCCCC/C=C\CCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-9-hexadecanoyloxyhexacos-15-enoic acid?
The InChIKey is UETXZGXJOPKAGH-MRCUWXFGSA-N. The full InChI is InChI=1S/C42H80O4/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-28-32-36-40(37-33-29-27-30-34-38-41(43)44)46-42(45)39-35-31-26-24-22-19-16-14-12-10-8-6-4-2/h20-21,40H,3-19,22-39H2,1-2H3,(H,43,44)/b21-20-.
What are the key properties of (Z)-9-hexadecanoyloxyhexacos-15-enoic acid?
(Z)-9-hexadecanoyloxyhexacos-15-enoic acid has a molecular weight of 649.10 g/mol, XLogP of 14.23, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-9-hexadecanoyloxyhexacos-15-enoic acid is sourced from PubChem (CID 138270281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).