12-oxoicosa-5,8,10,14-tetraenoic acid

C20H30O3 — CID 3246881

IUPAC12-oxoicosa-5,8,10,14-tetraenoic acid
SMILESCCCCCC=CCC(=O)C=CC=CCC=CCCCC(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)
InChIKeyGURBRQGDZZKITB-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.40
Rot. Bonds14

About 12-oxoicosa-5,8,10,14-tetraenoic acid

12-oxoicosa-5,8,10,14-tetraenoic acid (PubChem CID 3246881) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 12-oxoicosa-5,8,10,14-tetraenoic acid.

Molecular Properties

Compound Name12-oxoicosa-5,8,10,14-tetraenoic acid
PubChem CID3246881
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name12-oxoicosa-5,8,10,14-tetraenoic acid
SMILESCCCCCC=CCC(=O)C=CC=CCC=CCCCC(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)
InChIKeyGURBRQGDZZKITB-UHFFFAOYSA-N
XLogP5.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-oxoicosa-5,8,10,14-tetraenoic acid?
The IUPAC name of 12-oxoicosa-5,8,10,14-tetraenoic acid (CID 3246881) is 12-oxoicosa-5,8,10,14-tetraenoic acid.
What is the SMILES notation for 12-oxoicosa-5,8,10,14-tetraenoic acid?
The canonical SMILES for 12-oxoicosa-5,8,10,14-tetraenoic acid is CCCCCC=CCC(=O)C=CC=CCC=CCCCC(=O)O.
What is the InChIKey of 12-oxoicosa-5,8,10,14-tetraenoic acid?
The InChIKey is GURBRQGDZZKITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23).
What are the key properties of 12-oxoicosa-5,8,10,14-tetraenoic acid?
12-oxoicosa-5,8,10,14-tetraenoic acid has a molecular weight of 318.46 g/mol, XLogP of 5.40, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxoicosa-5,8,10,14-tetraenoic acid is sourced from PubChem (CID 3246881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).