11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid

C31H58O4 — CID 134786018

IUPAC11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCC(=O)O
InChIInChI=1S/C31H58O4/c1-3-5-7-9-10-11-12-13-17-20-24-28-31(34)35-29(25-21-8-6-4-2)26-22-18-15-14-16-19-23-27-30(32)33/h9-10,29H,3-8,11-28H2,1-2H3,(H,32,33)/b10-9-
InChIKeyZYDMCCSEHYNRGK-KTKRTIGZSA-N
MW494.80 g/mol
LogP9.94
Rot. Bonds27

About 11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid

11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid (PubChem CID 134786018) has the molecular formula C31H58O4 and a molecular weight of 494.80 g/mol. Its IUPAC name is 11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid.

Molecular Properties

Compound Name11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid
PubChem CID134786018
Molecular FormulaC31H58O4
Molecular Weight494.80 g/mol
Exact Mass494.43
IUPAC Name11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCC(=O)O
InChIInChI=1S/C31H58O4/c1-3-5-7-9-10-11-12-13-17-20-24-28-31(34)35-29(25-21-8-6-4-2)26-22-18-15-14-16-19-23-27-30(32)33/h9-10,29H,3-8,11-28H2,1-2H3,(H,32,33)/b10-9-
InChIKeyZYDMCCSEHYNRGK-KTKRTIGZSA-N
XLogP9.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 59.94
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

10-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134744091
9-[(Z)-tetradec-9-enoyl]oxyhexadecanoic acid
CID 134721741
7-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134724140
7-[(Z)-pentadec-10-enoyl]oxydocosanoic acid
CID 134770676
14-[(Z)-pentadec-10-enoyl]oxydocosanoic acid
CID 134774364
9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid
CID 134726051
9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid
CID 138273835
12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134761650
8-[(Z)-pentadec-10-enoyl]oxytetradecanoic acid
CID 134767098
5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134750787
(Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid
CID 138268282
(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
CID 138158627

Frequently Asked Questions

What is the IUPAC name of 11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid?
The IUPAC name of 11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid (CID 134786018) is 11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid.
What is the SMILES notation for 11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid?
The canonical SMILES for 11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid is CCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCC(=O)O.
What is the InChIKey of 11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid?
The InChIKey is ZYDMCCSEHYNRGK-KTKRTIGZSA-N. The full InChI is InChI=1S/C31H58O4/c1-3-5-7-9-10-11-12-13-17-20-24-28-31(34)35-29(25-21-8-6-4-2)26-22-18-15-14-16-19-23-27-30(32)33/h9-10,29H,3-8,11-28H2,1-2H3,(H,32,33)/b10-9-.
What are the key properties of 11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid?
11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid has a molecular weight of 494.80 g/mol, XLogP of 9.94, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid is sourced from PubChem (CID 134786018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).