3-[(Z)-docos-13-enoyl]oxydodecanoic acid

C34H64O4 — CID 171117432

IUPAC3-[(Z)-docos-13-enoyl]oxydodecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O
InChIInChI=1S/C34H64O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-34(37)38-32(31-33(35)36)29-27-25-23-10-8-6-4-2/h14-15,32H,3-13,16-31H2,1-2H3,(H,35,36)/b15-14-
InChIKeyGAMLBBBLZMHOMB-PFONDFGASA-N
MW536.88 g/mol
LogP11.11
Rot. Bonds30

About 3-[(Z)-docos-13-enoyl]oxydodecanoic acid

3-[(Z)-docos-13-enoyl]oxydodecanoic acid (PubChem CID 171117432) has the molecular formula C34H64O4 and a molecular weight of 536.88 g/mol. Its IUPAC name is 3-[(Z)-docos-13-enoyl]oxydodecanoic acid.

Molecular Properties

Compound Name3-[(Z)-docos-13-enoyl]oxydodecanoic acid
PubChem CID171117432
Molecular FormulaC34H64O4
Molecular Weight536.88 g/mol
Exact Mass536.48
IUPAC Name3-[(Z)-docos-13-enoyl]oxydodecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O
InChIInChI=1S/C34H64O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-34(37)38-32(31-33(35)36)29-27-25-23-10-8-6-4-2/h14-15,32H,3-13,16-31H2,1-2H3,(H,35,36)/b15-14-
InChIKeyGAMLBBBLZMHOMB-PFONDFGASA-N
XLogP11.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.88
LogP ≤ 511.11
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

3-[(Z)-icos-11-enoyl]oxyhexadecanoic acid
CID 134760037
3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid
CID 134775732
3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid
CID 171117594
3-[(Z)-tetradec-7-enoyl]oxydodecanoic acid
CID 171120171
3-[(Z)-nonadec-10-enoyl]oxytridecanoic acid
CID 171117562
(Z)-3-decanoyloxyhexadec-9-enoic acid
CID 171120163
3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid
CID 171117495
3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid
CID 171117555
3-[(Z)-nonadec-10-enoyl]oxyundecanoic acid
CID 171117603
3-[(Z)-tetradec-9-enoyl]oxydodecanoic acid
CID 171117413
3-[(Z)-dodec-5-enoyl]oxyoctanoic acid
CID 171120168
(3R)-3-dodec-5-enoyloxydecanoic acid
CID 71351193

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-docos-13-enoyl]oxydodecanoic acid?
The IUPAC name of 3-[(Z)-docos-13-enoyl]oxydodecanoic acid (CID 171117432) is 3-[(Z)-docos-13-enoyl]oxydodecanoic acid.
What is the SMILES notation for 3-[(Z)-docos-13-enoyl]oxydodecanoic acid?
The canonical SMILES for 3-[(Z)-docos-13-enoyl]oxydodecanoic acid is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O.
What is the InChIKey of 3-[(Z)-docos-13-enoyl]oxydodecanoic acid?
The InChIKey is GAMLBBBLZMHOMB-PFONDFGASA-N. The full InChI is InChI=1S/C34H64O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-34(37)38-32(31-33(35)36)29-27-25-23-10-8-6-4-2/h14-15,32H,3-13,16-31H2,1-2H3,(H,35,36)/b15-14-.
What are the key properties of 3-[(Z)-docos-13-enoyl]oxydodecanoic acid?
3-[(Z)-docos-13-enoyl]oxydodecanoic acid has a molecular weight of 536.88 g/mol, XLogP of 11.11, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-docos-13-enoyl]oxydodecanoic acid is sourced from PubChem (CID 171117432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).