(Z)-docos-13-enoic acid

C22H42O2 — CID 5281116

IUPAC(Z)-docos-13-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-
InChIKeyDPUOLQHDNGRHBS-KTKRTIGZSA-N
MW338.58 g/mol
LogP7.67
Rot. Bonds19

About (Z)-docos-13-enoic acid

(Z)-docos-13-enoic acid (PubChem CID 5281116) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is (Z)-docos-13-enoic acid.

Molecular Properties

Compound Name(Z)-docos-13-enoic acid
PubChem CID5281116
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name(Z)-docos-13-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-
InChIKeyDPUOLQHDNGRHBS-KTKRTIGZSA-N
XLogP7.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-docos-13-enoic acid?
The IUPAC name of (Z)-docos-13-enoic acid (CID 5281116) is (Z)-docos-13-enoic acid.
What is the SMILES notation for (Z)-docos-13-enoic acid?
The canonical SMILES for (Z)-docos-13-enoic acid is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O.
What is the InChIKey of (Z)-docos-13-enoic acid?
The InChIKey is DPUOLQHDNGRHBS-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-.
What are the key properties of (Z)-docos-13-enoic acid?
(Z)-docos-13-enoic acid has a molecular weight of 338.58 g/mol, XLogP of 7.67, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-docos-13-enoic acid is sourced from PubChem (CID 5281116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).