methyl 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate

C15H20O5 — CID 44562751

IUPACmethyl 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate
SMILESCC/C=C\CC1C(=O)C(C(=O)OC)=CC1CC(=O)OC
InChIInChI=1S/C15H20O5/c1-4-5-6-7-11-10(9-13(16)19-2)8-12(14(11)17)15(18)20-3/h5-6,8,10-11H,4,7,9H2,1-3H3/b6-5-
InChIKeyVHJDPWYXHODLTH-WAYWQWQTSA-N
MW280.32 g/mol
LogP1.82
Rot. Bonds6

About methyl 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate

methyl 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate (PubChem CID 44562751) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate
PubChem CID44562751
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namemethyl 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate
SMILESCC/C=C\CC1C(=O)C(C(=O)OC)=CC1CC(=O)OC
InChIInChI=1S/C15H20O5/c1-4-5-6-7-11-10(9-13(16)19-2)8-12(14(11)17)15(18)20-3/h5-6,8,10-11H,4,7,9H2,1-3H3/b6-5-
InChIKeyVHJDPWYXHODLTH-WAYWQWQTSA-N
XLogP1.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (4S)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-3-oxocyclohexene-1-carboxylate
CID 101636133
Methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate
CID 101457798
Methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134132770
(4R,7E,11R)-7-methyl-10-propan-2-ylidene-4-prop-1-en-2-yl-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
CID 14263426
(4R,7Z,11R)-7-methyl-10-propan-2-ylidene-4-prop-1-en-2-yl-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
CID 14263427
methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 14702533
methyl (4R)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 14702534
methyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate
CID 23426852
methyl (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-3-oxocyclohexene-1-carboxylate
CID 101636134
methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 162971045
methyl (4S)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 162971046
dimethyl 2-oxo-4,6a-dihydro-1H-pentalene-1,3-dicarboxylate
CID 2802591

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate?
The IUPAC name of methyl 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate (CID 44562751) is methyl 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate?
The canonical SMILES for methyl 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate is CC/C=C\CC1C(=O)C(C(=O)OC)=CC1CC(=O)OC.
What is the InChIKey of methyl 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate?
The InChIKey is VHJDPWYXHODLTH-WAYWQWQTSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-5-6-7-11-10(9-13(16)19-2)8-12(14(11)17)15(18)20-3/h5-6,8,10-11H,4,7,9H2,1-3H3/b6-5-.
What are the key properties of methyl 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate?
methyl 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate is sourced from PubChem (CID 44562751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).