methyl 3-methylcyclohexa-1,3-diene-1-carboxylate

C9H12O2 — CID 12533909

IUPACmethyl 3-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(C)=CCC1
InChIInChI=1S/C9H12O2/c1-7-4-3-5-8(6-7)9(10)11-2/h4,6H,3,5H2,1-2H3
InChIKeyXZQALEJBXGGWAC-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.83
Rot. Bonds1

About methyl 3-methylcyclohexa-1,3-diene-1-carboxylate

methyl 3-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 12533909) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is methyl 3-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID12533909
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namemethyl 3-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(C)=CCC1
InChIInChI=1S/C9H12O2/c1-7-4-3-5-8(6-7)9(10)11-2/h4,6H,3,5H2,1-2H3
InChIKeyXZQALEJBXGGWAC-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3-methylcyclohexa-1,3-diene-1-carboxylate 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

methyl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate
CID 123717519
methyl cyclododecene-1-carboxylate
CID 54564642
(Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl cyclobutene-1-carboxylate
CID 88751210
dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate
CID 12842808
methyl 4-methyl-3-oxocyclohexene-1-carboxylate
CID 12943252
ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate
CID 142945480
methyl 5,5-dimethylcyclohexene-1-carboxylate
CID 20694542
N-propan-2-ylcyclobutene-1-carboxamide
CID 126994401
methyl 6,7-dihydro-1-benzothiophene-5-carboxylate
CID 14501982
methyl 8-oxocyclononene-1-carboxylate
CID 131879237
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate
CID 102441686
methyl 4,5-dihydro-1-benzothiophene-6-carboxylate
CID 10512017

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 3-methylcyclohexa-1,3-diene-1-carboxylate (CID 12533909) is methyl 3-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 3-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 3-methylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC(C)=CCC1.
What is the InChIKey of methyl 3-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is XZQALEJBXGGWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7-4-3-5-8(6-7)9(10)11-2/h4,6H,3,5H2,1-2H3.
What are the key properties of methyl 3-methylcyclohexa-1,3-diene-1-carboxylate?
methyl 3-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 152.19 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 12533909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).