1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde

C10H17ClO — CID 130704241

IUPAC1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde
SMILESCC1CCCC(C=O)(CCCl)C1
InChIInChI=1S/C10H17ClO/c1-9-3-2-4-10(7-9,8-12)5-6-11/h8-9H,2-7H2,1H3
InChIKeyZOJVBHLEPCOLKK-UHFFFAOYSA-N
MW188.70 g/mol
LogP3.01
Rot. Bonds3

About 1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde

1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde (PubChem CID 130704241) has the molecular formula C10H17ClO and a molecular weight of 188.70 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde
PubChem CID130704241
Molecular FormulaC10H17ClO
Molecular Weight188.70 g/mol
Exact Mass188.10
IUPAC Name1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde
SMILESCC1CCCC(C=O)(CCCl)C1
InChIInChI=1S/C10H17ClO/c1-9-3-2-4-10(7-9,8-12)5-6-11/h8-9H,2-7H2,1H3
InChIKeyZOJVBHLEPCOLKK-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.70
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde 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

3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde
CID 131142601
1-(2-hydroxyethyl)-3-methylcyclopentane-1-carbaldehyde
CID 131143277
1-(chloromethyl)-3-ethylcyclohexane-1-carbaldehyde
CID 131189795
3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde
CID 112664595
1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde
CID 114681869
1-but-2-ynyl-3-methylcyclopentane-1-carbaldehyde
CID 130672813
1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde
CID 66377530
N-[1-(chloromethyl)-3-methylcyclohexyl]acetamide
CID 114303940
1-(chloromethyl)-3-methyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine
CID 107901067
1-[[methyl-(4-methylcyclohexyl)amino]methyl]cyclopentane-1-carbaldehyde
CID 62275706
3-tert-butyl-1-(2-methylprop-2-enyl)cyclohexane-1-carbaldehyde
CID 22914112
N-[1-(chloromethyl)-3-methylcyclohexyl]nonanamide
CID 114304010

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde?
The IUPAC name of 1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde (CID 130704241) is 1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for 1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde is CC1CCCC(C=O)(CCCl)C1.
What is the InChIKey of 1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde?
The InChIKey is ZOJVBHLEPCOLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO/c1-9-3-2-4-10(7-9,8-12)5-6-11/h8-9H,2-7H2,1H3.
What are the key properties of 1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde?
1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde has a molecular weight of 188.70 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 130704241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).