2-(N-butan-2-yl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C14H23NO2 — CID 135439293

IUPAC2-(N-butan-2-yl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC(C)/N=C(\C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C14H23NO2/c1-6-9(2)15-10(3)13-11(16)7-14(4,5)8-12(13)17/h9,16H,6-8H2,1-5H3/b15-10+
InChIKeyPRDYWCJLZACELT-XNTDXEJSSA-N
MW237.34 g/mol
LogP3.45
Rot. Bonds3

About 2-(N-butan-2-yl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-(N-butan-2-yl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135439293) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-(N-butan-2-yl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(N-butan-2-yl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135439293
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-(N-butan-2-yl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC(C)/N=C(\C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C14H23NO2/c1-6-9(2)15-10(3)13-11(16)7-14(4,5)8-12(13)17/h9,16H,6-8H2,1-5H3/b15-10+
InChIKeyPRDYWCJLZACELT-XNTDXEJSSA-N
XLogP3.45
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-butan-2-yl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(N-butan-2-yl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135439293) is 2-(N-butan-2-yl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(N-butan-2-yl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(N-butan-2-yl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCC(C)/N=C(\C)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-(N-butan-2-yl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is PRDYWCJLZACELT-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H23NO2/c1-6-9(2)15-10(3)13-11(16)7-14(4,5)8-12(13)17/h9,16H,6-8H2,1-5H3/b15-10+.
What are the key properties of 2-(N-butan-2-yl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-(N-butan-2-yl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 237.34 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butan-2-yl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135439293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).