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

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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).