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

C14H20O5 — CID 15316673

IUPACethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C/C=C/C(=O)OC)CCCCC1=O
InChIInChI=1S/C14H20O5/c1-3-19-13(17)14(9-5-4-7-11(14)15)10-6-8-12(16)18-2/h6,8H,3-5,7,9-10H2,1-2H3/b8-6+
InChIKeyUPRLINHXSJLMKI-SOFGYWHQSA-N
MW268.31 g/mol
LogP1.80
Rot. Bonds5

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

ethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 15316673) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate
PubChem CID15316673
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C/C=C/C(=O)OC)CCCCC1=O
InChIInChI=1S/C14H20O5/c1-3-19-13(17)14(9-5-4-7-11(14)15)10-6-8-12(16)18-2/h6,8H,3-5,7,9-10H2,1-2H3/b8-6+
InChIKeyUPRLINHXSJLMKI-SOFGYWHQSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.80
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 ethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate with MolForge

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Related Compounds

MKN-003a
CID 11075054
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
(2S)-2-(6-methyl-7-oxooctyl)-2H-furan-5-one
CID 10799173
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 ethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate (CID 15316673) is ethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(C/C=C/C(=O)OC)CCCCC1=O.
What is the InChIKey of ethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is UPRLINHXSJLMKI-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-19-13(17)14(9-5-4-7-11(14)15)10-6-8-12(16)18-2/h6,8H,3-5,7,9-10H2,1-2H3/b8-6+.
What are the key properties of ethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate?
ethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 15316673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).