methyl cyclohexa-1,3-diene-1-carboxylate

C8H10O2 — CID 12616847

IUPACmethyl cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CCC1
InChIInChI=1S/C8H10O2/c1-10-8(9)7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3
InChIKeyKPYYGHDMWKXJCE-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.44
Rot. Bonds1

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

methyl cyclohexa-1,3-diene-1-carboxylate (PubChem CID 12616847) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is methyl cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl cyclohexa-1,3-diene-1-carboxylate
PubChem CID12616847
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Namemethyl cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CCC1
InChIInChI=1S/C8H10O2/c1-10-8(9)7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3
InChIKeyKPYYGHDMWKXJCE-UHFFFAOYSA-N
XLogP1.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.44
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-diene-1-carboxylate?
The IUPAC name of methyl cyclohexa-1,3-diene-1-carboxylate (CID 12616847) is methyl cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CCC1.
What is the InChIKey of methyl cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is KPYYGHDMWKXJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-10-8(9)7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3.
What are the key properties of methyl cyclohexa-1,3-diene-1-carboxylate?
methyl cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 138.17 g/mol, XLogP of 1.44, 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-diene-1-carboxylate is sourced from PubChem (CID 12616847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).