(2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one

C24H40O — CID 89061533

IUPAC(2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one
SMILESCCCCC/C=C\CCCCCC/C=C/C=C/C(=O)C1CCCCC1
InChIInChI=1S/C24H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)23-20-17-16-18-21-23/h6-7,14-15,19,22-23H,2-5,8-13,16-18,20-21H2,1H3/b7-6-,15-14+,22-19+
InChIKeyKFMLZACWGRJWJO-OYKIVTNKSA-N
MW344.58 g/mol
LogP7.73
Rot. Bonds14

About (2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one

(2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one (PubChem CID 89061533) has the molecular formula C24H40O and a molecular weight of 344.58 g/mol. Its IUPAC name is (2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one.

Molecular Properties

Compound Name(2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one
PubChem CID89061533
Molecular FormulaC24H40O
Molecular Weight344.58 g/mol
Exact Mass344.31
IUPAC Name(2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one
SMILESCCCCC/C=C\CCCCCC/C=C/C=C/C(=O)C1CCCCC1
InChIInChI=1S/C24H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)23-20-17-16-18-21-23/h6-7,14-15,19,22-23H,2-5,8-13,16-18,20-21H2,1H3/b7-6-,15-14+,22-19+
InChIKeyKFMLZACWGRJWJO-OYKIVTNKSA-N
XLogP7.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

(E)-1-cyclohexylnon-2-en-1-one
CID 101268204
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856
(3E,5E,7E)-heptadeca-3,5,7-trien-2-one
CID 167627017
tricosa-3,5,7,9,11,13-hexaen-2-one
CID 123320913
pentadeca-3,5,7-trien-2-one
CID 91106763
1-pyrrolidin-1-ylicosa-2,4,14-trien-1-one
CID 76515599
(2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one
CID 57338317
(2E,4Z,6Z,8E)-hexadeca-2,4,6,8-tetraenoic acid
CID 21158972
nonacosa-2,4,6-trienoic acid
CID 54271388
(2E,4Z,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoic acid
CID 122651989
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
docosa-2,4,6,8-tetraenoic acid
CID 158920983

Frequently Asked Questions

What is the IUPAC name of (2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one?
The IUPAC name of (2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one (CID 89061533) is (2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one.
What is the SMILES notation for (2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one?
The canonical SMILES for (2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one is CCCCC/C=C\CCCCCC/C=C/C=C/C(=O)C1CCCCC1.
What is the InChIKey of (2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one?
The InChIKey is KFMLZACWGRJWJO-OYKIVTNKSA-N. The full InChI is InChI=1S/C24H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)23-20-17-16-18-21-23/h6-7,14-15,19,22-23H,2-5,8-13,16-18,20-21H2,1H3/b7-6-,15-14+,22-19+.
What are the key properties of (2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one?
(2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one has a molecular weight of 344.58 g/mol, XLogP of 7.73, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one is sourced from PubChem (CID 89061533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).