9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid

C29H54O4 — CID 134726051

IUPAC9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C29H54O4/c1-3-5-7-9-10-11-12-13-14-18-22-26-29(32)33-27(23-19-8-6-4-2)24-20-16-15-17-21-25-28(30)31/h9-10,27H,3-8,11-26H2,1-2H3,(H,30,31)/b10-9-
InChIKeyDBKQBPROAFACOI-KTKRTIGZSA-N
MW466.75 g/mol
LogP9.16
Rot. Bonds25

About 9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid

9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid (PubChem CID 134726051) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is 9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid.

Molecular Properties

Compound Name9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid
PubChem CID134726051
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C29H54O4/c1-3-5-7-9-10-11-12-13-14-18-22-26-29(32)33-27(23-19-8-6-4-2)24-20-16-15-17-21-25-28(30)31/h9-10,27H,3-8,11-26H2,1-2H3,(H,30,31)/b10-9-
InChIKeyDBKQBPROAFACOI-KTKRTIGZSA-N
XLogP9.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 59.16
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
11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid
CID 134786018
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]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 9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid?
The IUPAC name of 9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid (CID 134726051) is 9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid.
What is the SMILES notation for 9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid?
The canonical SMILES for 9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid is CCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid?
The InChIKey is DBKQBPROAFACOI-KTKRTIGZSA-N. The full InChI is InChI=1S/C29H54O4/c1-3-5-7-9-10-11-12-13-14-18-22-26-29(32)33-27(23-19-8-6-4-2)24-20-16-15-17-21-25-28(30)31/h9-10,27H,3-8,11-26H2,1-2H3,(H,30,31)/b10-9-.
What are the key properties of 9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid?
9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid has a molecular weight of 466.75 g/mol, XLogP of 9.16, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid is sourced from PubChem (CID 134726051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).