methyl 2-methyl-5-(2-oxoethyl)cyclopenta-1,4-diene-1-carboxylate

C10H12O3 — CID 142412923

IUPACmethyl 2-methyl-5-(2-oxoethyl)cyclopenta-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)CC=C1CC=O
InChIInChI=1S/C10H12O3/c1-7-3-4-8(5-6-11)9(7)10(12)13-2/h4,6H,3,5H2,1-2H3
InChIKeyMRZPIVJATZYDMI-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.39
Rot. Bonds3

About methyl 2-methyl-5-(2-oxoethyl)cyclopenta-1,4-diene-1-carboxylate

methyl 2-methyl-5-(2-oxoethyl)cyclopenta-1,4-diene-1-carboxylate (PubChem CID 142412923) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is methyl 2-methyl-5-(2-oxoethyl)cyclopenta-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-(2-oxoethyl)cyclopenta-1,4-diene-1-carboxylate
PubChem CID142412923
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namemethyl 2-methyl-5-(2-oxoethyl)cyclopenta-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)CC=C1CC=O
InChIInChI=1S/C10H12O3/c1-7-3-4-8(5-6-11)9(7)10(12)13-2/h4,6H,3,5H2,1-2H3
InChIKeyMRZPIVJATZYDMI-UHFFFAOYSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Pestalafuranone A
CID 101899002
methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate
CID 91933889
3-[(E)-but-1-enyl]-4-propylfuran-2,5-dione
CID 171345129
3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate
CID 171354118
3-(3-oxobutyl)-4-prop-1-enyl-2H-furan-5-one
CID 163063743
(4R)-3-Ethylidene-4-(2-oxoethyl)tetrahydrofuran-2-one
CID 10080588
Ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate
CID 14591647
3-[2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]propanal
CID 11616728
3-[(2S)-2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]propanal
CID 15941478
Octyl 4-formylcyclopenta-1,3-diene-1-carboxylate
CID 134989244
3-(2-Methylidene-5-oxofuran-3-yl)propanal
CID 11040877
Dimethyl cyclopenta-3,5-diene-1,3-dicarboxylate
CID 12209114

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-(2-oxoethyl)cyclopenta-1,4-diene-1-carboxylate?
The IUPAC name of methyl 2-methyl-5-(2-oxoethyl)cyclopenta-1,4-diene-1-carboxylate (CID 142412923) is methyl 2-methyl-5-(2-oxoethyl)cyclopenta-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-(2-oxoethyl)cyclopenta-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 2-methyl-5-(2-oxoethyl)cyclopenta-1,4-diene-1-carboxylate is COC(=O)C1=C(C)CC=C1CC=O.
What is the InChIKey of methyl 2-methyl-5-(2-oxoethyl)cyclopenta-1,4-diene-1-carboxylate?
The InChIKey is MRZPIVJATZYDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7-3-4-8(5-6-11)9(7)10(12)13-2/h4,6H,3,5H2,1-2H3.
What are the key properties of methyl 2-methyl-5-(2-oxoethyl)cyclopenta-1,4-diene-1-carboxylate?
methyl 2-methyl-5-(2-oxoethyl)cyclopenta-1,4-diene-1-carboxylate has a molecular weight of 180.20 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-(2-oxoethyl)cyclopenta-1,4-diene-1-carboxylate is sourced from PubChem (CID 142412923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).