ethyl 1-(4-methoxy-4-oxobutyl)-2-oxocyclohexane-1-carboxylate

C14H22O5 — CID 134877653

IUPACethyl 1-(4-methoxy-4-oxobutyl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCCC(=O)OC)CCCCC1=O
InChIInChI=1S/C14H22O5/c1-3-19-13(17)14(9-5-4-7-11(14)15)10-6-8-12(16)18-2/h3-10H2,1-2H3
InChIKeyBUEASCOEVYWSBC-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.02
Rot. Bonds6

About ethyl 1-(4-methoxy-4-oxobutyl)-2-oxocyclohexane-1-carboxylate

ethyl 1-(4-methoxy-4-oxobutyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 134877653) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl 1-(4-methoxy-4-oxobutyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxy-4-oxobutyl)-2-oxocyclohexane-1-carboxylate
PubChem CID134877653
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl 1-(4-methoxy-4-oxobutyl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCCC(=O)OC)CCCCC1=O
InChIInChI=1S/C14H22O5/c1-3-19-13(17)14(9-5-4-7-11(14)15)10-6-8-12(16)18-2/h3-10H2,1-2H3
InChIKeyBUEASCOEVYWSBC-UHFFFAOYSA-N
XLogP2.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-acetyloctanoate
CID 121790
Ethyl 2-oxocyclohexanecarboxylate
CID 95543
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-diethyl ester
CID 95310
Ethyl 4-methyl-2-oxocyclohexanecarboxylate
CID 98162
Ethyl 5-methyl-2-oxocyclohexane-1-carboxylate
CID 458119
Ethyl 3-cyclohexyl-3-oxopropanoate
CID 266327
1,4-Diethyl 2,5-dioxobicyclo(2.2.2)octane-1,4-dicarboxylate
CID 300816
Diethyl cyclohexane-1,1-dicarboxylate
CID 249270
1,1-Diethyl 4-oxocyclohexane-1,1-dicarboxylate
CID 2776071
Methyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate
CID 5314361
Ethyl 2-acetylnonanoate
CID 98975

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methoxy-4-oxobutyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(4-methoxy-4-oxobutyl)-2-oxocyclohexane-1-carboxylate (CID 134877653) is ethyl 1-(4-methoxy-4-oxobutyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxy-4-oxobutyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxy-4-oxobutyl)-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(CCCC(=O)OC)CCCCC1=O.
What is the InChIKey of ethyl 1-(4-methoxy-4-oxobutyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is BUEASCOEVYWSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-3-19-13(17)14(9-5-4-7-11(14)15)10-6-8-12(16)18-2/h3-10H2,1-2H3.
What are the key properties of ethyl 1-(4-methoxy-4-oxobutyl)-2-oxocyclohexane-1-carboxylate?
ethyl 1-(4-methoxy-4-oxobutyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 270.32 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxy-4-oxobutyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 134877653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).