methyl 3-oxocyclohexene-1-carboxylate

C8H10O3 — CID 581049

IUPACmethyl 3-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)CCC1
InChIInChI=1S/C8H10O3/c1-11-8(10)6-3-2-4-7(9)5-6/h5H,2-4H2,1H3
InChIKeyZAFRZAWONSENGC-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.84
Rot. Bonds1

About methyl 3-oxocyclohexene-1-carboxylate

methyl 3-oxocyclohexene-1-carboxylate (PubChem CID 581049) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl 3-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxocyclohexene-1-carboxylate
PubChem CID581049
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl 3-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)CCC1
InChIInChI=1S/C8H10O3/c1-11-8(10)6-3-2-4-7(9)5-6/h5H,2-4H2,1H3
InChIKeyZAFRZAWONSENGC-UHFFFAOYSA-N
XLogP0.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 3-oxocyclohexene-1-carboxylate (CID 581049) is methyl 3-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 3-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 3-oxocyclohexene-1-carboxylate is COC(=O)C1=CC(=O)CCC1.
What is the InChIKey of methyl 3-oxocyclohexene-1-carboxylate?
The InChIKey is ZAFRZAWONSENGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-11-8(10)6-3-2-4-7(9)5-6/h5H,2-4H2,1H3.
What are the key properties of methyl 3-oxocyclohexene-1-carboxylate?
methyl 3-oxocyclohexene-1-carboxylate has a molecular weight of 154.16 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 581049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).