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

C12H20O — CID 121011421

IUPAC5-tert-butyl-1-methylcyclohex-2-ene-1-carbaldehyde
SMILESCC1(C=O)C=CCC(C(C)(C)C)C1
InChIInChI=1S/C12H20O/c1-11(2,3)10-6-5-7-12(4,8-10)9-13/h5,7,9-10H,6,8H2,1-4H3
InChIKeyLFCWQPRQEKBUQF-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.20
Rot. Bonds1

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

5-tert-butyl-1-methylcyclohex-2-ene-1-carbaldehyde (PubChem CID 121011421) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 5-tert-butyl-1-methylcyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name5-tert-butyl-1-methylcyclohex-2-ene-1-carbaldehyde
PubChem CID121011421
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name5-tert-butyl-1-methylcyclohex-2-ene-1-carbaldehyde
SMILESCC1(C=O)C=CCC(C(C)(C)C)C1
InChIInChI=1S/C12H20O/c1-11(2,3)10-6-5-7-12(4,8-10)9-13/h5,7,9-10H,6,8H2,1-4H3
InChIKeyLFCWQPRQEKBUQF-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.20
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-tert-butyl-1-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

Citronellal
CID 7794
6-Octenal, 3,7-dimethyl-, (3R)-
CID 75427
3-Cyclohexene-1-carboxaldehyde
CID 7508
alpha-Campholenal
CID 1252759
alpha-Cyclocitral
CID 94143
1-p-Menthen-9-al
CID 520440
(S)-(-)-Citronellal
CID 443157
3-Cyclopentene-1-acetaldehyde, 2,2,3-trimethyl-
CID 98497
Vertonal
CID 101150
2,4-Dimethyl-3-cyclohexene carboxaldehyde
CID 93375
Ivy carbaldehyde
CID 3034463
1-Methyl-4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
CID 106684

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methylcyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 5-tert-butyl-1-methylcyclohex-2-ene-1-carbaldehyde (CID 121011421) is 5-tert-butyl-1-methylcyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 5-tert-butyl-1-methylcyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 5-tert-butyl-1-methylcyclohex-2-ene-1-carbaldehyde is CC1(C=O)C=CCC(C(C)(C)C)C1.
What is the InChIKey of 5-tert-butyl-1-methylcyclohex-2-ene-1-carbaldehyde?
The InChIKey is LFCWQPRQEKBUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-11(2,3)10-6-5-7-12(4,8-10)9-13/h5,7,9-10H,6,8H2,1-4H3.
What are the key properties of 5-tert-butyl-1-methylcyclohex-2-ene-1-carbaldehyde?
5-tert-butyl-1-methylcyclohex-2-ene-1-carbaldehyde has a molecular weight of 180.29 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methylcyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 121011421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).