2-butanoyl-3-hexylimino-5,5-dimethylcyclohexan-1-one

C18H31NO2 — CID 7392497

IUPAC2-butanoyl-3-hexylimino-5,5-dimethylcyclohexan-1-one
SMILESCCCCCC/N=C1\CC(C)(C)CC(=O)C1C(=O)CCC
InChIInChI=1S/C18H31NO2/c1-5-7-8-9-11-19-14-12-18(3,4)13-16(21)17(14)15(20)10-6-2/h17H,5-13H2,1-4H3/b19-14+
InChIKeyPYMCKFMRJCDPQX-XMHGGMMESA-N
MW293.45 g/mol
LogP4.38
Rot. Bonds8

About 2-butanoyl-3-hexylimino-5,5-dimethylcyclohexan-1-one

2-butanoyl-3-hexylimino-5,5-dimethylcyclohexan-1-one (PubChem CID 7392497) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 2-butanoyl-3-hexylimino-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-butanoyl-3-hexylimino-5,5-dimethylcyclohexan-1-one
PubChem CID7392497
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name2-butanoyl-3-hexylimino-5,5-dimethylcyclohexan-1-one
SMILESCCCCCC/N=C1\CC(C)(C)CC(=O)C1C(=O)CCC
InChIInChI=1S/C18H31NO2/c1-5-7-8-9-11-19-14-12-18(3,4)13-16(21)17(14)15(20)10-6-2/h17H,5-13H2,1-4H3/b19-14+
InChIKeyPYMCKFMRJCDPQX-XMHGGMMESA-N
XLogP4.38
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-3-hexylimino-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-butanoyl-3-hexylimino-5,5-dimethylcyclohexan-1-one (CID 7392497) is 2-butanoyl-3-hexylimino-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-butanoyl-3-hexylimino-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-butanoyl-3-hexylimino-5,5-dimethylcyclohexan-1-one is CCCCCC/N=C1\CC(C)(C)CC(=O)C1C(=O)CCC.
What is the InChIKey of 2-butanoyl-3-hexylimino-5,5-dimethylcyclohexan-1-one?
The InChIKey is PYMCKFMRJCDPQX-XMHGGMMESA-N. The full InChI is InChI=1S/C18H31NO2/c1-5-7-8-9-11-19-14-12-18(3,4)13-16(21)17(14)15(20)10-6-2/h17H,5-13H2,1-4H3/b19-14+.
What are the key properties of 2-butanoyl-3-hexylimino-5,5-dimethylcyclohexan-1-one?
2-butanoyl-3-hexylimino-5,5-dimethylcyclohexan-1-one has a molecular weight of 293.45 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-3-hexylimino-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 7392497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).