3-methoxy-2-methylcyclohepta-1,3,5-triene-1-carbaldehyde

C10H12O2 — CID 143480215

IUPAC3-methoxy-2-methylcyclohepta-1,3,5-triene-1-carbaldehyde
SMILESCOC1=CC=CCC(C=O)=C1C
InChIInChI=1S/C10H12O2/c1-8-9(7-11)5-3-4-6-10(8)12-2/h3-4,6-7H,5H2,1-2H3
InChIKeyGKYGVVKLVBSPCC-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.99
Rot. Bonds2

About 3-methoxy-2-methylcyclohepta-1,3,5-triene-1-carbaldehyde

3-methoxy-2-methylcyclohepta-1,3,5-triene-1-carbaldehyde (PubChem CID 143480215) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3-methoxy-2-methylcyclohepta-1,3,5-triene-1-carbaldehyde.

Molecular Properties

Compound Name3-methoxy-2-methylcyclohepta-1,3,5-triene-1-carbaldehyde
PubChem CID143480215
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3-methoxy-2-methylcyclohepta-1,3,5-triene-1-carbaldehyde
SMILESCOC1=CC=CCC(C=O)=C1C
InChIInChI=1S/C10H12O2/c1-8-9(7-11)5-3-4-6-10(8)12-2/h3-4,6-7H,5H2,1-2H3
InChIKeyGKYGVVKLVBSPCC-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methoxy-2-methylcyclohepta-1,3,5-triene-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

2,4-Dimethyl-6-oxopyran-3-carbaldehyde
CID 21117095
3-(2-Fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 130285568
4-(3,4-Difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde
CID 134549351
2-Methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde
CID 142176181
4-(1-Ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde
CID 143545325
2,5-Difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 143712993
3-Methyl-2,5-dihydrooxepine-6-carbaldehyde
CID 10103233
2,2-Dimethyl-2h-pyran-5-carbaldehyde
CID 14116468
7-Fluoro-3,4-dimethoxycyclohepta-1,3,6-triene-1-carbaldehyde
CID 143712837
(2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal
CID 163390902
4-Methoxycyclohepta-1,3,5-triene-1-carboxylate
CID 6947398
4-Methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 12679832

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methylcyclohepta-1,3,5-triene-1-carbaldehyde?
The IUPAC name of 3-methoxy-2-methylcyclohepta-1,3,5-triene-1-carbaldehyde (CID 143480215) is 3-methoxy-2-methylcyclohepta-1,3,5-triene-1-carbaldehyde.
What is the SMILES notation for 3-methoxy-2-methylcyclohepta-1,3,5-triene-1-carbaldehyde?
The canonical SMILES for 3-methoxy-2-methylcyclohepta-1,3,5-triene-1-carbaldehyde is COC1=CC=CCC(C=O)=C1C.
What is the InChIKey of 3-methoxy-2-methylcyclohepta-1,3,5-triene-1-carbaldehyde?
The InChIKey is GKYGVVKLVBSPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-8-9(7-11)5-3-4-6-10(8)12-2/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 3-methoxy-2-methylcyclohepta-1,3,5-triene-1-carbaldehyde?
3-methoxy-2-methylcyclohepta-1,3,5-triene-1-carbaldehyde has a molecular weight of 164.20 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methylcyclohepta-1,3,5-triene-1-carbaldehyde is sourced from PubChem (CID 143480215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).