(2R)-2-butanoyl-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one

C15H25NO2 — CID 6943833

IUPAC(2R)-2-butanoyl-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one
SMILESCCCC(=O)[C@@H]1C(=O)CC(C)(C)C/C1=N\C(C)C
InChIInChI=1S/C15H25NO2/c1-6-7-12(17)14-11(16-10(2)3)8-15(4,5)9-13(14)18/h10,14H,6-9H2,1-5H3/b16-11+/t14-/m1/s1
InChIKeyUTJGGCSQMIHDJR-DSQDWWTGSA-N
MW251.37 g/mol
LogP3.21
Rot. Bonds4

About (2R)-2-butanoyl-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one

(2R)-2-butanoyl-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one (PubChem CID 6943833) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (2R)-2-butanoyl-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-butanoyl-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one
PubChem CID6943833
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(2R)-2-butanoyl-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one
SMILESCCCC(=O)[C@@H]1C(=O)CC(C)(C)C/C1=N\C(C)C
InChIInChI=1S/C15H25NO2/c1-6-7-12(17)14-11(16-10(2)3)8-15(4,5)9-13(14)18/h10,14H,6-9H2,1-5H3/b16-11+/t14-/m1/s1
InChIKeyUTJGGCSQMIHDJR-DSQDWWTGSA-N
XLogP3.21
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one?
The IUPAC name of (2R)-2-butanoyl-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one (CID 6943833) is (2R)-2-butanoyl-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one.
What is the SMILES notation for (2R)-2-butanoyl-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one?
The canonical SMILES for (2R)-2-butanoyl-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one is CCCC(=O)[C@@H]1C(=O)CC(C)(C)C/C1=N\C(C)C.
What is the InChIKey of (2R)-2-butanoyl-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one?
The InChIKey is UTJGGCSQMIHDJR-DSQDWWTGSA-N. The full InChI is InChI=1S/C15H25NO2/c1-6-7-12(17)14-11(16-10(2)3)8-15(4,5)9-13(14)18/h10,14H,6-9H2,1-5H3/b16-11+/t14-/m1/s1.
What are the key properties of (2R)-2-butanoyl-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one?
(2R)-2-butanoyl-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one has a molecular weight of 251.37 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-butanoyl-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one is sourced from PubChem (CID 6943833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).