(8Z,11Z,14Z,17Z,20Z,23Z)-2-methylheptacosa-8,11,14,17,20,23-hexaen-5-one

C28H44O — CID 155632900

IUPAC(8Z,11Z,14Z,17Z,20Z,23Z)-2-methylheptacosa-8,11,14,17,20,23-hexaen-5-one
SMILESCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CCC(C)C
InChIInChI=1S/C28H44O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(29)26-25-27(2)3/h6-7,9-10,12-13,15-16,18-19,21-22,27H,4-5,8,11,14,17,20,23-26H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
InChIKeyOMQCEFXJXDMQSA-WSDBEMKQSA-N
MW396.66 g/mol
LogP8.86
Rot. Bonds18

About (8Z,11Z,14Z,17Z,20Z,23Z)-2-methylheptacosa-8,11,14,17,20,23-hexaen-5-one

(8Z,11Z,14Z,17Z,20Z,23Z)-2-methylheptacosa-8,11,14,17,20,23-hexaen-5-one (PubChem CID 155632900) has the molecular formula C28H44O and a molecular weight of 396.66 g/mol. Its IUPAC name is (8Z,11Z,14Z,17Z,20Z,23Z)-2-methylheptacosa-8,11,14,17,20,23-hexaen-5-one.

Molecular Properties

Compound Name(8Z,11Z,14Z,17Z,20Z,23Z)-2-methylheptacosa-8,11,14,17,20,23-hexaen-5-one
PubChem CID155632900
Molecular FormulaC28H44O
Molecular Weight396.66 g/mol
Exact Mass396.34
IUPAC Name(8Z,11Z,14Z,17Z,20Z,23Z)-2-methylheptacosa-8,11,14,17,20,23-hexaen-5-one
SMILESCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CCC(C)C
InChIInChI=1S/C28H44O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(29)26-25-27(2)3/h6-7,9-10,12-13,15-16,18-19,21-22,27H,4-5,8,11,14,17,20,23-26H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
InChIKeyOMQCEFXJXDMQSA-WSDBEMKQSA-N
XLogP8.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8Z,11Z,14Z,17Z,20Z,23Z)-2-methylheptacosa-8,11,14,17,20,23-hexaen-5-one with MolForge

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Related Compounds

(8Z,11Z,14Z,17Z,20Z,23Z)-2-methylhexacosa-8,11,14,17,20,23-hexaen-5-one
CID 140692029
(7Z,10Z,13Z,16Z,19Z,22Z)-2-methylpentacosa-7,10,13,16,19,22-hexaen-4-one
CID 157466418
docosa-4,7,10,14,16,18-hexaenoic acid
CID 123967025
(E)-2-methyldec-6-en-3-one
CID 58528187
(4Z,7Z,10Z,13Z)-heptadeca-4,7,10,13-tetraene
CID 10473036
(6E,9E,12E,15E,18E,21Z)-tetracosa-6,9,12,15,18,21-hexaen-3-one
CID 90126203
undec-7-ene-2,4-dione
CID 175206298
2-methyltetradecan-5-one
CID 19931308
6-methyltetracosa-10,13,16,19-tetraen-7-one
CID 123315985
propyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate
CID 45275306
docosa-3,6,9,12,15,18-hexaenoic acid
CID 57358010
(4Z,7E,10E,13E,18E)-17-oxodocosa-4,7,10,13,18-pentaenoic acid
CID 10269046

Frequently Asked Questions

What is the IUPAC name of (8Z,11Z,14Z,17Z,20Z,23Z)-2-methylheptacosa-8,11,14,17,20,23-hexaen-5-one?
The IUPAC name of (8Z,11Z,14Z,17Z,20Z,23Z)-2-methylheptacosa-8,11,14,17,20,23-hexaen-5-one (CID 155632900) is (8Z,11Z,14Z,17Z,20Z,23Z)-2-methylheptacosa-8,11,14,17,20,23-hexaen-5-one.
What is the SMILES notation for (8Z,11Z,14Z,17Z,20Z,23Z)-2-methylheptacosa-8,11,14,17,20,23-hexaen-5-one?
The canonical SMILES for (8Z,11Z,14Z,17Z,20Z,23Z)-2-methylheptacosa-8,11,14,17,20,23-hexaen-5-one is CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CCC(C)C.
What is the InChIKey of (8Z,11Z,14Z,17Z,20Z,23Z)-2-methylheptacosa-8,11,14,17,20,23-hexaen-5-one?
The InChIKey is OMQCEFXJXDMQSA-WSDBEMKQSA-N. The full InChI is InChI=1S/C28H44O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(29)26-25-27(2)3/h6-7,9-10,12-13,15-16,18-19,21-22,27H,4-5,8,11,14,17,20,23-26H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-.
What are the key properties of (8Z,11Z,14Z,17Z,20Z,23Z)-2-methylheptacosa-8,11,14,17,20,23-hexaen-5-one?
(8Z,11Z,14Z,17Z,20Z,23Z)-2-methylheptacosa-8,11,14,17,20,23-hexaen-5-one has a molecular weight of 396.66 g/mol, XLogP of 8.86, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,11Z,14Z,17Z,20Z,23Z)-2-methylheptacosa-8,11,14,17,20,23-hexaen-5-one is sourced from PubChem (CID 155632900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).