methyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate

C13H18O5 — CID 10901181

IUPACmethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)/C=C/CC1(C(=O)OC)CCCCC1=O
InChIInChI=1S/C13H18O5/c1-17-11(15)7-5-9-13(12(16)18-2)8-4-3-6-10(13)14/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+
InChIKeyYSERVYXHOBXGAM-FNORWQNLSA-N
MW254.28 g/mol
LogP1.41
Rot. Bonds4

About methyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate

methyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 10901181) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate
PubChem CID10901181
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)/C=C/CC1(C(=O)OC)CCCCC1=O
InChIInChI=1S/C13H18O5/c1-17-11(15)7-5-9-13(12(16)18-2)8-4-3-6-10(13)14/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+
InChIKeyYSERVYXHOBXGAM-FNORWQNLSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.41
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'}

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Related Compounds

Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134132748
methyl 2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 14864224
Methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134137265
methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134146462
Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)butyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134147741
methyl (1Z,5E)-4,4,8-trimethyl-7-oxocycloundeca-1,5-diene-1-carboxylate
CID 137656015
Methyl 3,3-dimethyl-6-oxo-1-cyclohexene-1-carboxylate
CID 10877761
Tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134142606
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
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
CID 134135331
Methyl 3,3,5-trimethyl-6-oxocyclohexene-1-carboxylate
CID 134139751

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate (CID 10901181) is methyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate is COC(=O)/C=C/CC1(C(=O)OC)CCCCC1=O.
What is the InChIKey of methyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is YSERVYXHOBXGAM-FNORWQNLSA-N. The full InChI is InChI=1S/C13H18O5/c1-17-11(15)7-5-9-13(12(16)18-2)8-4-3-6-10(13)14/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+.
What are the key properties of methyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate?
methyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.41, 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-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10901181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).