5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid

C39H74O4 — CID 134774327

IUPAC5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C39H74O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-36-39(42)43-37(34-32-35-38(40)41)33-30-28-26-24-14-12-10-8-6-4-2/h16-17,37H,3-15,18-36H2,1-2H3,(H,40,41)/b17-16-
InChIKeyVUAATWORUKJBLA-MSUUIHNZSA-N
MW607.02 g/mol
LogP13.06
Rot. Bonds35

About 5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid

5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid (PubChem CID 134774327) has the molecular formula C39H74O4 and a molecular weight of 607.02 g/mol. Its IUPAC name is 5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid.

Molecular Properties

Compound Name5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid
PubChem CID134774327
Molecular FormulaC39H74O4
Molecular Weight607.02 g/mol
Exact Mass606.56
IUPAC Name5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C39H74O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-36-39(42)43-37(34-32-35-38(40)41)33-30-28-26-24-14-12-10-8-6-4-2/h16-17,37H,3-15,18-36H2,1-2H3,(H,40,41)/b17-16-
InChIKeyVUAATWORUKJBLA-MSUUIHNZSA-N
XLogP13.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.02
LogP ≤ 513.06
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

5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid
CID 134760830
5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134765091
5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134750787
(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)-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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid?
The IUPAC name of 5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid (CID 134774327) is 5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid.
What is the SMILES notation for 5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid?
The canonical SMILES for 5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCC(=O)O.
What is the InChIKey of 5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid?
The InChIKey is VUAATWORUKJBLA-MSUUIHNZSA-N. The full InChI is InChI=1S/C39H74O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-36-39(42)43-37(34-32-35-38(40)41)33-30-28-26-24-14-12-10-8-6-4-2/h16-17,37H,3-15,18-36H2,1-2H3,(H,40,41)/b17-16-.
What are the key properties of 5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid?
5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid has a molecular weight of 607.02 g/mol, XLogP of 13.06, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid is sourced from PubChem (CID 134774327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).