1-(4-heptylcyclohexyl)-4-methyl-5-(2H-pyridin-1-yl)penta-2,4-dien-1-one

C24H37NO — CID 139691003

IUPAC1-(4-heptylcyclohexyl)-4-methyl-5-(2H-pyridin-1-yl)penta-2,4-dien-1-one
SMILESCCCCCCCC1CCC(C(=O)C=CC(C)=CN2C=CC=CC2)CC1
InChIInChI=1S/C24H37NO/c1-3-4-5-6-8-11-22-13-15-23(16-14-22)24(26)17-12-21(2)20-25-18-9-7-10-19-25/h7,9-10,12,17-18,20,22-23H,3-6,8,11,13-16,19H2,1-2H3
InChIKeyRZNJZBPVBAPZFS-UHFFFAOYSA-N
MW355.57 g/mol
LogP6.57
Rot. Bonds10

About 1-(4-heptylcyclohexyl)-4-methyl-5-(2H-pyridin-1-yl)penta-2,4-dien-1-one

1-(4-heptylcyclohexyl)-4-methyl-5-(2H-pyridin-1-yl)penta-2,4-dien-1-one (PubChem CID 139691003) has the molecular formula C24H37NO and a molecular weight of 355.57 g/mol. Its IUPAC name is 1-(4-heptylcyclohexyl)-4-methyl-5-(2H-pyridin-1-yl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name1-(4-heptylcyclohexyl)-4-methyl-5-(2H-pyridin-1-yl)penta-2,4-dien-1-one
PubChem CID139691003
Molecular FormulaC24H37NO
Molecular Weight355.57 g/mol
Exact Mass355.29
IUPAC Name1-(4-heptylcyclohexyl)-4-methyl-5-(2H-pyridin-1-yl)penta-2,4-dien-1-one
SMILESCCCCCCCC1CCC(C(=O)C=CC(C)=CN2C=CC=CC2)CC1
InChIInChI=1S/C24H37NO/c1-3-4-5-6-8-11-22-13-15-23(16-14-22)24(26)17-12-21(2)20-25-18-9-7-10-19-25/h7,9-10,12,17-18,20,22-23H,3-6,8,11,13-16,19H2,1-2H3
InChIKeyRZNJZBPVBAPZFS-UHFFFAOYSA-N
XLogP6.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.57
LogP ≤ 56.57
H-Bond Donors ≤ 50
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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Related Compounds

2-[5-(Dimethylamino)-2,4-pentadienoyl]-6-[3-(dimethylamino)-2-propen-1-ylidene]cyclohexanone
CID 6533249
(2E,6E)-2,6-bis[(2E)-3-(dimethylamino)prop-2-en-1-ylidene]-4-methylcyclohexanone
CID 5718453
5-(Cyclohexylcarbonyl)-1-methyl-2(1H)-pyridinone
CID 370863
2,6-Bis[3-(dimethylamino)-2-propen-1-ylidene]-3-methylcyclohexanone
CID 5337903
1-(2-Adamantyl)-5-(dimethylamino)-2,4-pentadien-1-one
CID 2265588
2-[7-(Dimethylamino)-2,4,6-heptatrienoyl]-6-[5-(dimethylamino)-2,4-pentadien-1-ylidene]cyclohexanone
CID 5718802
(2E,4E)-1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one
CID 19867255
2-(1-methyl-2H-pyridin-5-yl)cyclohexan-1-one
CID 19876124
N-[5-(trans-4-heptylcyclohexyl)-2-methyl-5-oxo-1,3-pentadienyl]piperidine
CID 54440467
2,6-Dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one
CID 91364329
1-[4-(6,7-Dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one
CID 123532213
(E)-1-(dimethylamino)-5-pentyldec-2-en-4-one
CID 137471263

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptylcyclohexyl)-4-methyl-5-(2H-pyridin-1-yl)penta-2,4-dien-1-one?
The IUPAC name of 1-(4-heptylcyclohexyl)-4-methyl-5-(2H-pyridin-1-yl)penta-2,4-dien-1-one (CID 139691003) is 1-(4-heptylcyclohexyl)-4-methyl-5-(2H-pyridin-1-yl)penta-2,4-dien-1-one.
What is the SMILES notation for 1-(4-heptylcyclohexyl)-4-methyl-5-(2H-pyridin-1-yl)penta-2,4-dien-1-one?
The canonical SMILES for 1-(4-heptylcyclohexyl)-4-methyl-5-(2H-pyridin-1-yl)penta-2,4-dien-1-one is CCCCCCCC1CCC(C(=O)C=CC(C)=CN2C=CC=CC2)CC1.
What is the InChIKey of 1-(4-heptylcyclohexyl)-4-methyl-5-(2H-pyridin-1-yl)penta-2,4-dien-1-one?
The InChIKey is RZNJZBPVBAPZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO/c1-3-4-5-6-8-11-22-13-15-23(16-14-22)24(26)17-12-21(2)20-25-18-9-7-10-19-25/h7,9-10,12,17-18,20,22-23H,3-6,8,11,13-16,19H2,1-2H3.
What are the key properties of 1-(4-heptylcyclohexyl)-4-methyl-5-(2H-pyridin-1-yl)penta-2,4-dien-1-one?
1-(4-heptylcyclohexyl)-4-methyl-5-(2H-pyridin-1-yl)penta-2,4-dien-1-one has a molecular weight of 355.57 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylcyclohexyl)-4-methyl-5-(2H-pyridin-1-yl)penta-2,4-dien-1-one is sourced from PubChem (CID 139691003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).