3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)cyclohex-3-ene-1-carbaldehyde

C14H18O2 — CID 141150590

IUPAC3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)cyclohex-3-ene-1-carbaldehyde
SMILESCC1(O)C=CC(C2=CCCC(C=O)C2)=CC1
InChIInChI=1S/C14H18O2/c1-14(16)7-5-12(6-8-14)13-4-2-3-11(9-13)10-15/h4-7,10-11,16H,2-3,8-9H2,1H3
InChIKeyLZHCPYYBTKZCKF-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.55
Rot. Bonds2

About 3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)cyclohex-3-ene-1-carbaldehyde

3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)cyclohex-3-ene-1-carbaldehyde (PubChem CID 141150590) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)cyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)cyclohex-3-ene-1-carbaldehyde
PubChem CID141150590
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)cyclohex-3-ene-1-carbaldehyde
SMILESCC1(O)C=CC(C2=CCCC(C=O)C2)=CC1
InChIInChI=1S/C14H18O2/c1-14(16)7-5-12(6-8-14)13-4-2-3-11(9-13)10-15/h4-7,10-11,16H,2-3,8-9H2,1H3
InChIKeyLZHCPYYBTKZCKF-UHFFFAOYSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)cyclohex-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-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)cyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)cyclohex-3-ene-1-carbaldehyde (CID 141150590) is 3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)cyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)cyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)cyclohex-3-ene-1-carbaldehyde is CC1(O)C=CC(C2=CCCC(C=O)C2)=CC1.
What is the InChIKey of 3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)cyclohex-3-ene-1-carbaldehyde?
The InChIKey is LZHCPYYBTKZCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(16)7-5-12(6-8-14)13-4-2-3-11(9-13)10-15/h4-7,10-11,16H,2-3,8-9H2,1H3.
What are the key properties of 3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)cyclohex-3-ene-1-carbaldehyde?
3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)cyclohex-3-ene-1-carbaldehyde has a molecular weight of 218.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)cyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 141150590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).