1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one

C24H41NO — CID 54440467

IUPAC1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one
SMILESCCCCCCCC1CCC(C(=O)C=CC(C)=CN2CCCCC2)CC1
InChIInChI=1S/C24H41NO/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/h12,17,20,22-23H,3-11,13-16,18-19H2,1-2H3
InChIKeyWNSWLCKNLQYXGX-UHFFFAOYSA-N
MW359.60 g/mol
LogP6.67
Rot. Bonds10

About 1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one

1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one (PubChem CID 54440467) has the molecular formula C24H41NO and a molecular weight of 359.60 g/mol. Its IUPAC name is 1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one
PubChem CID54440467
Molecular FormulaC24H41NO
Molecular Weight359.60 g/mol
Exact Mass359.32
IUPAC Name1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one
SMILESCCCCCCCC1CCC(C(=O)C=CC(C)=CN2CCCCC2)CC1
InChIInChI=1S/C24H41NO/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/h12,17,20,22-23H,3-11,13-16,18-19H2,1-2H3
InChIKeyWNSWLCKNLQYXGX-UHFFFAOYSA-N
XLogP6.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.60
LogP ≤ 56.67
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one?
The IUPAC name of 1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one (CID 54440467) is 1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one.
What is the SMILES notation for 1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one?
The canonical SMILES for 1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one is CCCCCCCC1CCC(C(=O)C=CC(C)=CN2CCCCC2)CC1.
What is the InChIKey of 1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one?
The InChIKey is WNSWLCKNLQYXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO/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/h12,17,20,22-23H,3-11,13-16,18-19H2,1-2H3.
What are the key properties of 1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one?
1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one has a molecular weight of 359.60 g/mol, XLogP of 6.67, 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-piperidin-1-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 54440467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).