diethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate

C14H20O5 — CID 102375192

IUPACdiethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate
SMILESCCOC(=O)C(CC1=CCCCC1=O)C(=O)OCC
InChIInChI=1S/C14H20O5/c1-3-18-13(16)11(14(17)19-4-2)9-10-7-5-6-8-12(10)15/h7,11H,3-6,8-9H2,1-2H3
InChIKeyZRYHORBDOBSBJU-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.80
Rot. Bonds6

About diethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate

diethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate (PubChem CID 102375192) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is diethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate
PubChem CID102375192
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namediethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate
SMILESCCOC(=O)C(CC1=CCCCC1=O)C(=O)OCC
InChIInChI=1S/C14H20O5/c1-3-18-13(16)11(14(17)19-4-2)9-10-7-5-6-8-12(10)15/h7,11H,3-6,8-9H2,1-2H3
InChIKeyZRYHORBDOBSBJU-UHFFFAOYSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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'}

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Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
ethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate
CID 164610900
(4E)-12-deoxydihydrokromycin
CID 132576881
(4Z)-12-deoxydihydrokromycin
CID 132576882
4-Cyclohexene-1,3-dicarboxylic acid, 4-methyl-6-oxo-, 1,3-diethyl ester
CID 92001
(Z)-9-ethoxy-4-ethoxycarbonyl-1-fluoro-7,9-dioxonon-2-en-3-olate
CID 135010851
Methyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate
CID 15401314
1-Cyclohexene-1-propanoic acid, 6-oxo-, ethyl ester
CID 10987178
ethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate
CID 5470125
ethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate
CID 5470128
2-Butyl-4-oxocyclohex-2-ene carboxylic acid ethyl ester
CID 12682296

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate (CID 102375192) is diethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate is CCOC(=O)C(CC1=CCCCC1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate?
The InChIKey is ZRYHORBDOBSBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-18-13(16)11(14(17)19-4-2)9-10-7-5-6-8-12(10)15/h7,11H,3-6,8-9H2,1-2H3.
What are the key properties of diethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate?
diethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate has a molecular weight of 268.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate is sourced from PubChem (CID 102375192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).