3-hydroxy-5,5-dimethyl-2-(N-propan-2-yl-C-propylcarbonimidoyl)cyclohex-2-en-1-one

C15H25NO2 — CID 135452145

IUPAC3-hydroxy-5,5-dimethyl-2-(N-propan-2-yl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
SMILESCCC/C(=N\C(C)C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C15H25NO2/c1-6-7-11(16-10(2)3)14-12(17)8-15(4,5)9-13(14)18/h10,17H,6-9H2,1-5H3/b16-11+
InChIKeyMBXVXEJZHCPESX-LFIBNONCSA-N
MW251.37 g/mol
LogP3.84
Rot. Bonds4

About 3-hydroxy-5,5-dimethyl-2-(N-propan-2-yl-C-propylcarbonimidoyl)cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-(N-propan-2-yl-C-propylcarbonimidoyl)cyclohex-2-en-1-one (PubChem CID 135452145) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(N-propan-2-yl-C-propylcarbonimidoyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(N-propan-2-yl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
PubChem CID135452145
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name3-hydroxy-5,5-dimethyl-2-(N-propan-2-yl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
SMILESCCC/C(=N\C(C)C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C15H25NO2/c1-6-7-11(16-10(2)3)14-12(17)8-15(4,5)9-13(14)18/h10,17H,6-9H2,1-5H3/b16-11+
InChIKeyMBXVXEJZHCPESX-LFIBNONCSA-N
XLogP3.84
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.84
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 3-hydroxy-5,5-dimethyl-2-(N-propan-2-yl-C-propylcarbonimidoyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(N-propan-2-yl-C-propylcarbonimidoyl)cyclohex-2-en-1-one (CID 135452145) is 3-hydroxy-5,5-dimethyl-2-(N-propan-2-yl-C-propylcarbonimidoyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(N-propan-2-yl-C-propylcarbonimidoyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(N-propan-2-yl-C-propylcarbonimidoyl)cyclohex-2-en-1-one is CCC/C(=N\C(C)C)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(N-propan-2-yl-C-propylcarbonimidoyl)cyclohex-2-en-1-one?
The InChIKey is MBXVXEJZHCPESX-LFIBNONCSA-N. The full InChI is InChI=1S/C15H25NO2/c1-6-7-11(16-10(2)3)14-12(17)8-15(4,5)9-13(14)18/h10,17H,6-9H2,1-5H3/b16-11+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(N-propan-2-yl-C-propylcarbonimidoyl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(N-propan-2-yl-C-propylcarbonimidoyl)cyclohex-2-en-1-one has a molecular weight of 251.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-(N-propan-2-yl-C-propylcarbonimidoyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135452145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).