1-methoxy-3-methylcyclohexane-1-carbaldehyde

C9H16O2 — CID 126984403

IUPAC1-methoxy-3-methylcyclohexane-1-carbaldehyde
SMILESCOC1(C=O)CCCC(C)C1
InChIInChI=1S/C9H16O2/c1-8-4-3-5-9(6-8,7-10)11-2/h7-8H,3-6H2,1-2H3
InChIKeyPMBYQYCYPWBISC-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.78
Rot. Bonds2

About 1-methoxy-3-methylcyclohexane-1-carbaldehyde

1-methoxy-3-methylcyclohexane-1-carbaldehyde (PubChem CID 126984403) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-methoxy-3-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-methoxy-3-methylcyclohexane-1-carbaldehyde
PubChem CID126984403
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-methoxy-3-methylcyclohexane-1-carbaldehyde
SMILESCOC1(C=O)CCCC(C)C1
InChIInChI=1S/C9H16O2/c1-8-4-3-5-9(6-8,7-10)11-2/h7-8H,3-6H2,1-2H3
InChIKeyPMBYQYCYPWBISC-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methoxy-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

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-methylcyclohexane-1-carbaldehyde?
The IUPAC name of 1-methoxy-3-methylcyclohexane-1-carbaldehyde (CID 126984403) is 1-methoxy-3-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-methoxy-3-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for 1-methoxy-3-methylcyclohexane-1-carbaldehyde is COC1(C=O)CCCC(C)C1.
What is the InChIKey of 1-methoxy-3-methylcyclohexane-1-carbaldehyde?
The InChIKey is PMBYQYCYPWBISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-8-4-3-5-9(6-8,7-10)11-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-methoxy-3-methylcyclohexane-1-carbaldehyde?
1-methoxy-3-methylcyclohexane-1-carbaldehyde has a molecular weight of 156.22 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 126984403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).