methyl cyclohexa-1,3,4,5-tetraene-1-carboxylate

C8H6O2 — CID 89335786

IUPACmethyl cyclohexa-1,3,4,5-tetraene-1-carboxylate
SMILESCOC(=O)C1=CC=C=C=C1
InChIInChI=1S/C8H6O2/c1-10-8(9)7-5-3-2-4-6-7/h3,5-6H,1H3
InChIKeyNGJNVGNDIUTXHT-UHFFFAOYSA-N
MW134.13 g/mol
LogP0.97
Rot. Bonds1

About methyl cyclohexa-1,3,4,5-tetraene-1-carboxylate

methyl cyclohexa-1,3,4,5-tetraene-1-carboxylate (PubChem CID 89335786) has the molecular formula C8H6O2 and a molecular weight of 134.13 g/mol. Its IUPAC name is methyl cyclohexa-1,3,4,5-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl cyclohexa-1,3,4,5-tetraene-1-carboxylate
PubChem CID89335786
Molecular FormulaC8H6O2
Molecular Weight134.13 g/mol
Exact Mass134.04
IUPAC Namemethyl cyclohexa-1,3,4,5-tetraene-1-carboxylate
SMILESCOC(=O)C1=CC=C=C=C1
InChIInChI=1S/C8H6O2/c1-10-8(9)7-5-3-2-4-6-7/h3,5-6H,1H3
InChIKeyNGJNVGNDIUTXHT-UHFFFAOYSA-N
XLogP0.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl cyclohexa-1,3,4,5-tetraene-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

dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl benzoate;hydrate
CID 141218240
methyl 6-aminocyclohexa-1,3,4-triene-1-carboxylate
CID 89048553
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate
CID 143390279
dimethyl thiophene-3,4-dicarboxylate
CID 58401193
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of methyl cyclohexa-1,3,4,5-tetraene-1-carboxylate?
The IUPAC name of methyl cyclohexa-1,3,4,5-tetraene-1-carboxylate (CID 89335786) is methyl cyclohexa-1,3,4,5-tetraene-1-carboxylate.
What is the SMILES notation for methyl cyclohexa-1,3,4,5-tetraene-1-carboxylate?
The canonical SMILES for methyl cyclohexa-1,3,4,5-tetraene-1-carboxylate is COC(=O)C1=CC=C=C=C1.
What is the InChIKey of methyl cyclohexa-1,3,4,5-tetraene-1-carboxylate?
The InChIKey is NGJNVGNDIUTXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2/c1-10-8(9)7-5-3-2-4-6-7/h3,5-6H,1H3.
What are the key properties of methyl cyclohexa-1,3,4,5-tetraene-1-carboxylate?
methyl cyclohexa-1,3,4,5-tetraene-1-carboxylate has a molecular weight of 134.13 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl cyclohexa-1,3,4,5-tetraene-1-carboxylate is sourced from PubChem (CID 89335786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).