3-methyl-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde

C11H18O — CID 101489357

IUPAC3-methyl-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde
SMILESCC1=CCC(C(C)C)C(C=O)C1
InChIInChI=1S/C11H18O/c1-8(2)11-5-4-9(3)6-10(11)7-12/h4,7-8,10-11H,5-6H2,1-3H3
InChIKeyRTPGBPOUECVJJK-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.81
Rot. Bonds2

About 3-methyl-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde

3-methyl-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde (PubChem CID 101489357) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3-methyl-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name3-methyl-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde
PubChem CID101489357
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3-methyl-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde
SMILESCC1=CCC(C(C)C)C(C=O)C1
InChIInChI=1S/C11H18O/c1-8(2)11-5-4-9(3)6-10(11)7-12/h4,7-8,10-11H,5-6H2,1-3H3
InChIKeyRTPGBPOUECVJJK-UHFFFAOYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyl-6-propan-2-ylcyclohex-3-ene-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 3-methyl-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 3-methyl-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde (CID 101489357) is 3-methyl-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 3-methyl-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 3-methyl-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde is CC1=CCC(C(C)C)C(C=O)C1.
What is the InChIKey of 3-methyl-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is RTPGBPOUECVJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-8(2)11-5-4-9(3)6-10(11)7-12/h4,7-8,10-11H,5-6H2,1-3H3.
What are the key properties of 3-methyl-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde?
3-methyl-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 166.26 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 101489357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).