3-(3,4-dimethylcyclohexyl)-2-methylpropanal

C12H22O — CID 64737892

IUPAC3-(3,4-dimethylcyclohexyl)-2-methylpropanal
SMILESCC(C=O)CC1CCC(C)C(C)C1
InChIInChI=1S/C12H22O/c1-9(8-13)6-12-5-4-10(2)11(3)7-12/h8-12H,4-7H2,1-3H3
InChIKeyYREYMEZVBFQMFR-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.28
Rot. Bonds3

About 3-(3,4-dimethylcyclohexyl)-2-methylpropanal

3-(3,4-dimethylcyclohexyl)-2-methylpropanal (PubChem CID 64737892) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 3-(3,4-dimethylcyclohexyl)-2-methylpropanal.

Molecular Properties

Compound Name3-(3,4-dimethylcyclohexyl)-2-methylpropanal
PubChem CID64737892
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name3-(3,4-dimethylcyclohexyl)-2-methylpropanal
SMILESCC(C=O)CC1CCC(C)C(C)C1
InChIInChI=1S/C12H22O/c1-9(8-13)6-12-5-4-10(2)11(3)7-12/h8-12H,4-7H2,1-3H3
InChIKeyYREYMEZVBFQMFR-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(3,4-dimethylcyclohexyl)-2-methylpropanal with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal
CID 89224154
[(1R,3S)-3,4-dimethylcyclohexyl]methanol
CID 118389064
(3,4-dimethylcyclohexyl)methanol
CID 22708626
4-(3-bromobutyl)-1,2-dimethylcyclohexane
CID 64738699
4-[9-(3,4-dimethylcyclohexyl)nonyl]cyclohexane-1-carbaldehyde
CID 88959924
4-[10-(3,4-dimethylcyclohexyl)decyl]cyclohexane-1-carbaldehyde
CID 88959947
4-but-3-enyl-1,2-dimethylcyclohexane
CID 59938338
2-(3,4-dimethylcyclohexyl)-1-phenylethanol
CID 79423892
(2S)-2-methyl-3-[(3R,5R)-5-methyl-2-oxopyrrolidin-3-yl]propanal
CID 175610759
2-methyl-3-(4-methyloxan-2-yl)propanal
CID 130025863
1,2-dimethylcyclobutane;2-methylpropane
CID 143728444
2-methyl-3-(oxiran-2-yl)propanal
CID 91185266

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylcyclohexyl)-2-methylpropanal?
The IUPAC name of 3-(3,4-dimethylcyclohexyl)-2-methylpropanal (CID 64737892) is 3-(3,4-dimethylcyclohexyl)-2-methylpropanal.
What is the SMILES notation for 3-(3,4-dimethylcyclohexyl)-2-methylpropanal?
The canonical SMILES for 3-(3,4-dimethylcyclohexyl)-2-methylpropanal is CC(C=O)CC1CCC(C)C(C)C1.
What is the InChIKey of 3-(3,4-dimethylcyclohexyl)-2-methylpropanal?
The InChIKey is YREYMEZVBFQMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-9(8-13)6-12-5-4-10(2)11(3)7-12/h8-12H,4-7H2,1-3H3.
What are the key properties of 3-(3,4-dimethylcyclohexyl)-2-methylpropanal?
3-(3,4-dimethylcyclohexyl)-2-methylpropanal has a molecular weight of 182.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylcyclohexyl)-2-methylpropanal is sourced from PubChem (CID 64737892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).