methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate

C15H22O5 — CID 10564832

IUPACmethyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(C/C=C/C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C15H22O5/c1-14(2,3)20-12(17)8-6-10-15(13(18)19-4)9-5-7-11(15)16/h6,8H,5,7,9-10H2,1-4H3/b8-6+
InChIKeySQYYXARPCGOHKJ-SOFGYWHQSA-N
MW282.34 g/mol
LogP2.19
Rot. Bonds4

About methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate

methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 10564832) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
PubChem CID10564832
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(C/C=C/C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C15H22O5/c1-14(2,3)20-12(17)8-6-10-15(13(18)19-4)9-5-7-11(15)16/h6,8H,5,7,9-10H2,1-4H3/b8-6+
InChIKeySQYYXARPCGOHKJ-SOFGYWHQSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate with MolForge

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Related Compounds

Methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate
CID 101457798
Prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145426
(2E)-Methyl 5-(2'-methyl-1',3'-dioxocyclopent-2'-yl)-pent-2-enoate
CID 10331210
ethyl 1-[(E)-hept-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 14168350
Ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
CID 134855551
Allyl 1-methyl-2-oxo-5-(5-oxo-3-hexenyl)cyclopentanecarboxylate
CID 5781744
methyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 10777311
ethyl (E)-4-(1-acetyl-2-oxocyclopentyl)but-2-enoate
CID 10799943
methyl 1-[(2E)-4-methoxy-4-oxo-2-butenyl]-2-oxocyclohexanecarboxylate
CID 10901181
methyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate
CID 13032721
diethyl (E)-6-acetyl-6-methylhept-2-enedioate
CID 14491868
ethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate
CID 15316673

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate (CID 10564832) is methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate is COC(=O)C1(C/C=C/C(=O)OC(C)(C)C)CCCC1=O.
What is the InChIKey of methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is SQYYXARPCGOHKJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H22O5/c1-14(2,3)20-12(17)8-6-10-15(13(18)19-4)9-5-7-11(15)16/h6,8H,5,7,9-10H2,1-4H3/b8-6+.
What are the key properties of methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 10564832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).