5-butyl-3-methylcyclohex-2-ene-1-carbaldehyde

C12H20O — CID 174746756

IUPAC5-butyl-3-methylcyclohex-2-ene-1-carbaldehyde
SMILESCCCCC1CC(C)=CC(C=O)C1
InChIInChI=1S/C12H20O/c1-3-4-5-11-6-10(2)7-12(8-11)9-13/h7,9,11-12H,3-6,8H2,1-2H3
InChIKeyIYWIETLQVKXKTI-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.35
Rot. Bonds4

About 5-butyl-3-methylcyclohex-2-ene-1-carbaldehyde

5-butyl-3-methylcyclohex-2-ene-1-carbaldehyde (PubChem CID 174746756) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 5-butyl-3-methylcyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name5-butyl-3-methylcyclohex-2-ene-1-carbaldehyde
PubChem CID174746756
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name5-butyl-3-methylcyclohex-2-ene-1-carbaldehyde
SMILESCCCCC1CC(C)=CC(C=O)C1
InChIInChI=1S/C12H20O/c1-3-4-5-11-6-10(2)7-12(8-11)9-13/h7,9,11-12H,3-6,8H2,1-2H3
InChIKeyIYWIETLQVKXKTI-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.35
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 5-butyl-3-methylcyclohex-2-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

Related Compounds

5-butyl-3-methylcyclohex-2-en-1-ol;(5-butyl-3-methylcyclohex-2-en-1-yl) acetate
CID 159099614
5-butyl-3-methylbicyclo[4.1.0]hept-2-ene
CID 163599427
1-butyl-3,5-dipropylcyclohexane
CID 145132341
3-butylcyclohexane-1-carbaldehyde
CID 14619447
5-butyl-2-methylcyclohex-2-en-1-one
CID 12827096
1-methyl-3-propylcyclobutene
CID 14434507
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]propan-1-amine
CID 103275920
4-butyl-5-oxooxolane-3-carbaldehyde
CID 13085650
1-(bromomethyl)-3-butylcyclobutane
CID 86245492
2-(4-butyl-2-methylcyclopentylidene)ethanol
CID 123139108
3-butylcyclohex-2-ene-1-carbaldehyde
CID 174734502
5-heptyl-3-methylcyclohex-2-en-1-ol;5-[(Z)-hex-3-enyl]-3-methylcyclohex-2-en-1-one;3-methyl-5-(2-methylpropyl)cyclohex-2-en-1-ol;3-methyl-5-pentylcyclohex-2-en-1-ol;3-methyl-5-propylcyclohex-2-en-1-ol;3-methyl-5-propylcyclohex-2-en-1-one
CID 161490680

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-methylcyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 5-butyl-3-methylcyclohex-2-ene-1-carbaldehyde (CID 174746756) is 5-butyl-3-methylcyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 5-butyl-3-methylcyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 5-butyl-3-methylcyclohex-2-ene-1-carbaldehyde is CCCCC1CC(C)=CC(C=O)C1.
What is the InChIKey of 5-butyl-3-methylcyclohex-2-ene-1-carbaldehyde?
The InChIKey is IYWIETLQVKXKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-3-4-5-11-6-10(2)7-12(8-11)9-13/h7,9,11-12H,3-6,8H2,1-2H3.
What are the key properties of 5-butyl-3-methylcyclohex-2-ene-1-carbaldehyde?
5-butyl-3-methylcyclohex-2-ene-1-carbaldehyde has a molecular weight of 180.29 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-methylcyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 174746756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).