(2S)-2-butanoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one

C14H23NO3 — CID 7335091

IUPAC(2S)-2-butanoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one
SMILESCCCC(=O)[C@H]1C(=O)CC(C)(C)C/C1=N\CCO
InChIInChI=1S/C14H23NO3/c1-4-5-11(17)13-10(15-6-7-16)8-14(2,3)9-12(13)18/h13,16H,4-9H2,1-3H3/b15-10+/t13-/m0/s1
InChIKeyFIZXRUNKGLKVEF-LERPTODRSA-N
MW253.34 g/mol
LogP1.79
Rot. Bonds5

About (2S)-2-butanoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one

(2S)-2-butanoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one (PubChem CID 7335091) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (2S)-2-butanoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-butanoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one
PubChem CID7335091
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(2S)-2-butanoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one
SMILESCCCC(=O)[C@H]1C(=O)CC(C)(C)C/C1=N\CCO
InChIInChI=1S/C14H23NO3/c1-4-5-11(17)13-10(15-6-7-16)8-14(2,3)9-12(13)18/h13,16H,4-9H2,1-3H3/b15-10+/t13-/m0/s1
InChIKeyFIZXRUNKGLKVEF-LERPTODRSA-N
XLogP1.79
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (2S)-2-butanoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2S)-2-butanoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one (CID 7335091) is (2S)-2-butanoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2S)-2-butanoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2S)-2-butanoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one is CCCC(=O)[C@H]1C(=O)CC(C)(C)C/C1=N\CCO.
What is the InChIKey of (2S)-2-butanoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one?
The InChIKey is FIZXRUNKGLKVEF-LERPTODRSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-5-11(17)13-10(15-6-7-16)8-14(2,3)9-12(13)18/h13,16H,4-9H2,1-3H3/b15-10+/t13-/m0/s1.
What are the key properties of (2S)-2-butanoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one?
(2S)-2-butanoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one has a molecular weight of 253.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butanoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 7335091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).