ethyl 2-methyl-5-oxocyclopent-3-ene-1-carboxylate

C9H12O3 — CID 10419559

IUPACethyl 2-methyl-5-oxocyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=CC1C
InChIInChI=1S/C9H12O3/c1-3-12-9(11)8-6(2)4-5-7(8)10/h4-6,8H,3H2,1-2H3
InChIKeyUATHZRNQIJYFBQ-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.94
Rot. Bonds2

About ethyl 2-methyl-5-oxocyclopent-3-ene-1-carboxylate

ethyl 2-methyl-5-oxocyclopent-3-ene-1-carboxylate (PubChem CID 10419559) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethyl 2-methyl-5-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-oxocyclopent-3-ene-1-carboxylate
PubChem CID10419559
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethyl 2-methyl-5-oxocyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=CC1C
InChIInChI=1S/C9H12O3/c1-3-12-9(11)8-6(2)4-5-7(8)10/h4-6,8H,3H2,1-2H3
InChIKeyUATHZRNQIJYFBQ-UHFFFAOYSA-N
XLogP0.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 6-Methyl-2-oxo-3-cyclohexene-1-carboxylate (mixture of isomers)
CID 549414
Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
Ethyl 1-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 274454
(1-Methyl-2-oxocyclopent-3-en-1-yl)methyl acetate
CID 85796400
Ethyl 1-acetylcyclopent-3-ene-1-carboxylate
CID 268174
Ethyl 2-acetyl-3-methylpent-4-enoate
CID 13863387
methyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 45090168
ethyl (E)-2-acetylhex-4-enoate
CID 5970460
(E)-Ethyl 3-oxohex-4-enoate
CID 11989256
Ethyl 2-oxocyclohex-3-ene-1-carboxylate
CID 12579005
Ethyl 2-ethyl-3-oxopent-4-enoate
CID 25171483
Acetyl 2,5-dioxocyclopent-3-ene-1-carboxylate
CID 91018740

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl 2-methyl-5-oxocyclopent-3-ene-1-carboxylate (CID 10419559) is ethyl 2-methyl-5-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-oxocyclopent-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=CC1C.
What is the InChIKey of ethyl 2-methyl-5-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is UATHZRNQIJYFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-12-9(11)8-6(2)4-5-7(8)10/h4-6,8H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-oxocyclopent-3-ene-1-carboxylate?
ethyl 2-methyl-5-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 10419559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).