methyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate

C13H18O4 — CID 5370424

IUPACmethyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate
SMILESCOC(=O)/C=C/C(=O)C1(C)C(=O)CCC1(C)C
InChIInChI=1S/C13H18O4/c1-12(2)8-7-10(15)13(12,3)9(14)5-6-11(16)17-4/h5-6H,7-8H2,1-4H3/b6-5+
InChIKeyMNXLUMOGVGIMRM-AATRIKPKSA-N
MW238.28 g/mol
LogP1.68
Rot. Bonds3

About methyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate

methyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate (PubChem CID 5370424) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate
PubChem CID5370424
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate
SMILESCOC(=O)/C=C/C(=O)C1(C)C(=O)CCC1(C)C
InChIInChI=1S/C13H18O4/c1-12(2)8-7-10(15)13(12,3)9(14)5-6-11(16)17-4/h5-6H,7-8H2,1-4H3/b6-5+
InChIKeyMNXLUMOGVGIMRM-AATRIKPKSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate with MolForge

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Related Compounds

4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate
CID 159267109
methyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate
CID 135018994
CID 160615105
CID 160615105
methyl (E)-3-(1-methylcyclopropyl)prop-2-enoate
CID 171541170
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methyl (E)-5-methyl-4-oxohex-2-enoate
CID 11084121
methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate
CID 79895984
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 727231
2,3-dichloro-6-methoxy-6-oxohexa-2,4-dienoate
CID 71317692
4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid
CID 123323668

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate?
The IUPAC name of methyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate (CID 5370424) is methyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate.
What is the SMILES notation for methyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate?
The canonical SMILES for methyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate is COC(=O)/C=C/C(=O)C1(C)C(=O)CCC1(C)C.
What is the InChIKey of methyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate?
The InChIKey is MNXLUMOGVGIMRM-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18O4/c1-12(2)8-7-10(15)13(12,3)9(14)5-6-11(16)17-4/h5-6H,7-8H2,1-4H3/b6-5+.
What are the key properties of methyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate?
methyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate has a molecular weight of 238.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate is sourced from PubChem (CID 5370424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).