methyl 3-oxocyclopentene-1-carboxylate

C7H8O3 — CID 11029917

IUPACmethyl 3-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)CC1
InChIInChI=1S/C7H8O3/c1-10-7(9)5-2-3-6(8)4-5/h4H,2-3H2,1H3
InChIKeyNLUBENDJJYCAGP-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.45
Rot. Bonds1

About methyl 3-oxocyclopentene-1-carboxylate

methyl 3-oxocyclopentene-1-carboxylate (PubChem CID 11029917) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is methyl 3-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxocyclopentene-1-carboxylate
PubChem CID11029917
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Namemethyl 3-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)CC1
InChIInChI=1S/C7H8O3/c1-10-7(9)5-2-3-6(8)4-5/h4H,2-3H2,1H3
InChIKeyNLUBENDJJYCAGP-UHFFFAOYSA-N
XLogP0.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl cyclopent-1-ene-1-carboxylate
CID 549129
3-Oxo-cyclohex-1-enecarboxylic acid methyl ester
CID 581049
3-butyl-2(5H)-furanone
CID 11768654
(2R)-4-butyl-2-methyl-2H-furan-5-one
CID 13548531
Ethyl cyclopent-1-enecarboxylate
CID 275610
2,5-Furandione, 3-butyl-
CID 11030038
1-Cyclopentene-1-propanoic acid, 5-oxo-, methyl ester
CID 11073810
Methyl 2-methylidene-5-oxohexanoate
CID 12548522
3-butyl-5-methyl-2(5H)-furanone
CID 13548530
Ethyl 4-acetylcyclopentene-1-carboxylate
CID 10442335
(2S)-4-butyl-2-methyl-2H-furan-5-one
CID 11105576
ethyl (2E)-2-(2-oxopropylidene)hexanoate
CID 154711060

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl 3-oxocyclopentene-1-carboxylate (CID 11029917) is methyl 3-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl 3-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl 3-oxocyclopentene-1-carboxylate is COC(=O)C1=CC(=O)CC1.
What is the InChIKey of methyl 3-oxocyclopentene-1-carboxylate?
The InChIKey is NLUBENDJJYCAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-10-7(9)5-2-3-6(8)4-5/h4H,2-3H2,1H3.
What are the key properties of methyl 3-oxocyclopentene-1-carboxylate?
methyl 3-oxocyclopentene-1-carboxylate has a molecular weight of 140.14 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 11029917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).