(2R)-2-butanoyl-3-[(2S)-1-hydroxybutan-2-yl]imino-5,5-dimethylcyclohexan-1-one

C16H27NO3 — CID 7335089

IUPAC(2R)-2-butanoyl-3-[(2S)-1-hydroxybutan-2-yl]imino-5,5-dimethylcyclohexan-1-one
SMILESCCCC(=O)[C@@H]1C(=O)CC(C)(C)C/C1=N\[C@@H](CC)CO
InChIInChI=1S/C16H27NO3/c1-5-7-13(19)15-12(17-11(6-2)10-18)8-16(3,4)9-14(15)20/h11,15,18H,5-10H2,1-4H3/b17-12+/t11-,15+/m0/s1
InChIKeyVVMLQXZTSZMXOT-KCVDFODESA-N
MW281.40 g/mol
LogP2.57
Rot. Bonds6

About (2R)-2-butanoyl-3-[(2S)-1-hydroxybutan-2-yl]imino-5,5-dimethylcyclohexan-1-one

(2R)-2-butanoyl-3-[(2S)-1-hydroxybutan-2-yl]imino-5,5-dimethylcyclohexan-1-one (PubChem CID 7335089) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (2R)-2-butanoyl-3-[(2S)-1-hydroxybutan-2-yl]imino-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-butanoyl-3-[(2S)-1-hydroxybutan-2-yl]imino-5,5-dimethylcyclohexan-1-one
PubChem CID7335089
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(2R)-2-butanoyl-3-[(2S)-1-hydroxybutan-2-yl]imino-5,5-dimethylcyclohexan-1-one
SMILESCCCC(=O)[C@@H]1C(=O)CC(C)(C)C/C1=N\[C@@H](CC)CO
InChIInChI=1S/C16H27NO3/c1-5-7-13(19)15-12(17-11(6-2)10-18)8-16(3,4)9-14(15)20/h11,15,18H,5-10H2,1-4H3/b17-12+/t11-,15+/m0/s1
InChIKeyVVMLQXZTSZMXOT-KCVDFODESA-N
XLogP2.57
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.57
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 (2R)-2-butanoyl-3-[(2S)-1-hydroxybutan-2-yl]imino-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2R)-2-butanoyl-3-[(2S)-1-hydroxybutan-2-yl]imino-5,5-dimethylcyclohexan-1-one (CID 7335089) is (2R)-2-butanoyl-3-[(2S)-1-hydroxybutan-2-yl]imino-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2R)-2-butanoyl-3-[(2S)-1-hydroxybutan-2-yl]imino-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2R)-2-butanoyl-3-[(2S)-1-hydroxybutan-2-yl]imino-5,5-dimethylcyclohexan-1-one is CCCC(=O)[C@@H]1C(=O)CC(C)(C)C/C1=N\[C@@H](CC)CO.
What is the InChIKey of (2R)-2-butanoyl-3-[(2S)-1-hydroxybutan-2-yl]imino-5,5-dimethylcyclohexan-1-one?
The InChIKey is VVMLQXZTSZMXOT-KCVDFODESA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-7-13(19)15-12(17-11(6-2)10-18)8-16(3,4)9-14(15)20/h11,15,18H,5-10H2,1-4H3/b17-12+/t11-,15+/m0/s1.
What are the key properties of (2R)-2-butanoyl-3-[(2S)-1-hydroxybutan-2-yl]imino-5,5-dimethylcyclohexan-1-one?
(2R)-2-butanoyl-3-[(2S)-1-hydroxybutan-2-yl]imino-5,5-dimethylcyclohexan-1-one has a molecular weight of 281.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-butanoyl-3-[(2S)-1-hydroxybutan-2-yl]imino-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 7335089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).