2-(1-hydroxybutan-2-yliminomethyl)-5,5-dimethylcyclohexane-1,3-dione

C13H21NO3 — CID 78473321

IUPAC2-(1-hydroxybutan-2-yliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCCC(CO)/N=C/C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C13H21NO3/c1-4-9(8-15)14-7-10-11(16)5-13(2,3)6-12(10)17/h7,9-10,15H,4-6,8H2,1-3H3/b14-7+
InChIKeyYDHUQFMVPGVHTP-VGOFMYFVSA-N
MW239.31 g/mol
LogP1.40
Rot. Bonds4

About 2-(1-hydroxybutan-2-yliminomethyl)-5,5-dimethylcyclohexane-1,3-dione

2-(1-hydroxybutan-2-yliminomethyl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 78473321) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-(1-hydroxybutan-2-yliminomethyl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(1-hydroxybutan-2-yliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID78473321
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-(1-hydroxybutan-2-yliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCCC(CO)/N=C/C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C13H21NO3/c1-4-9(8-15)14-7-10-11(16)5-13(2,3)6-12(10)17/h7,9-10,15H,4-6,8H2,1-3H3/b14-7+
InChIKeyYDHUQFMVPGVHTP-VGOFMYFVSA-N
XLogP1.40
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.40
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'}

Analyze 2-(1-hydroxybutan-2-yliminomethyl)-5,5-dimethylcyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxybutan-2-yliminomethyl)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(1-hydroxybutan-2-yliminomethyl)-5,5-dimethylcyclohexane-1,3-dione (CID 78473321) is 2-(1-hydroxybutan-2-yliminomethyl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(1-hydroxybutan-2-yliminomethyl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(1-hydroxybutan-2-yliminomethyl)-5,5-dimethylcyclohexane-1,3-dione is CCC(CO)/N=C/C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-(1-hydroxybutan-2-yliminomethyl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is YDHUQFMVPGVHTP-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-9(8-15)14-7-10-11(16)5-13(2,3)6-12(10)17/h7,9-10,15H,4-6,8H2,1-3H3/b14-7+.
What are the key properties of 2-(1-hydroxybutan-2-yliminomethyl)-5,5-dimethylcyclohexane-1,3-dione?
2-(1-hydroxybutan-2-yliminomethyl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 239.31 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutan-2-yliminomethyl)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 78473321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).