(6E,8E)-5-oxooctadeca-6,8-dienoic acid

C18H30O3 — CID 90478988

IUPAC(6E,8E)-5-oxooctadeca-6,8-dienoic acid
SMILESCCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+
InChIKeyYVWMHFYOIJMUMN-CYZWUHAYSA-N
MW294.44 g/mol
LogP5.06
Rot. Bonds14

About (6E,8E)-5-oxooctadeca-6,8-dienoic acid

(6E,8E)-5-oxooctadeca-6,8-dienoic acid (PubChem CID 90478988) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (6E,8E)-5-oxooctadeca-6,8-dienoic acid.

Molecular Properties

Compound Name(6E,8E)-5-oxooctadeca-6,8-dienoic acid
PubChem CID90478988
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(6E,8E)-5-oxooctadeca-6,8-dienoic acid
SMILESCCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+
InChIKeyYVWMHFYOIJMUMN-CYZWUHAYSA-N
XLogP5.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (6E,8E)-5-oxooctadeca-6,8-dienoic acid?
The IUPAC name of (6E,8E)-5-oxooctadeca-6,8-dienoic acid (CID 90478988) is (6E,8E)-5-oxooctadeca-6,8-dienoic acid.
What is the SMILES notation for (6E,8E)-5-oxooctadeca-6,8-dienoic acid?
The canonical SMILES for (6E,8E)-5-oxooctadeca-6,8-dienoic acid is CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O.
What is the InChIKey of (6E,8E)-5-oxooctadeca-6,8-dienoic acid?
The InChIKey is YVWMHFYOIJMUMN-CYZWUHAYSA-N. The full InChI is InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+.
What are the key properties of (6E,8E)-5-oxooctadeca-6,8-dienoic acid?
(6E,8E)-5-oxooctadeca-6,8-dienoic acid has a molecular weight of 294.44 g/mol, XLogP of 5.06, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8E)-5-oxooctadeca-6,8-dienoic acid is sourced from PubChem (CID 90478988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).