diethyl 2-(2,3-dimethylcyclohex-3-en-1-yl)propanedioate

C15H24O4 — CID 138966678

IUPACdiethyl 2-(2,3-dimethylcyclohex-3-en-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CCC=C(C)C1C
InChIInChI=1S/C15H24O4/c1-5-18-14(16)13(15(17)19-6-2)12-9-7-8-10(3)11(12)4/h8,11-13H,5-7,9H2,1-4H3
InChIKeyWJKHDKMUDYRDJP-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.72
Rot. Bonds5

About diethyl 2-(2,3-dimethylcyclohex-3-en-1-yl)propanedioate

diethyl 2-(2,3-dimethylcyclohex-3-en-1-yl)propanedioate (PubChem CID 138966678) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is diethyl 2-(2,3-dimethylcyclohex-3-en-1-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2,3-dimethylcyclohex-3-en-1-yl)propanedioate
PubChem CID138966678
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namediethyl 2-(2,3-dimethylcyclohex-3-en-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CCC=C(C)C1C
InChIInChI=1S/C15H24O4/c1-5-18-14(16)13(15(17)19-6-2)12-9-7-8-10(3)11(12)4/h8,11-13H,5-7,9H2,1-4H3
InChIKeyWJKHDKMUDYRDJP-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-cyclopenten-1-ylmalonate
CID 96203
Ethyl 2-ethyl-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 93847
Diethyl (1-methylbutyl)allylmalonate
CID 95451
2-Cyclopentene-1-acetic acid, alpha-2-propen-1-yl-, ethyl ester
CID 21149607
Ethyl 4-methylcyclohex-3-ene-1-carboxylate
CID 14066614
4-Cyclohexene-1,2-dicarboxylic acid, 4-methyl-, dimethyl ester
CID 274379
Ethyl 3,7-dimethyloct-6-enoate
CID 549715
Diethyl 2-(3-methylbut-3-enyl)propanedioate
CID 10751827
Dimethyl 2-(2-cyclohexen-1-yl)malonate
CID 10889207
Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
Ethyl 3-methyl-3-cyclohexene-1-carboxylate
CID 12958123

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,3-dimethylcyclohex-3-en-1-yl)propanedioate?
The IUPAC name of diethyl 2-(2,3-dimethylcyclohex-3-en-1-yl)propanedioate (CID 138966678) is diethyl 2-(2,3-dimethylcyclohex-3-en-1-yl)propanedioate.
What is the SMILES notation for diethyl 2-(2,3-dimethylcyclohex-3-en-1-yl)propanedioate?
The canonical SMILES for diethyl 2-(2,3-dimethylcyclohex-3-en-1-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1CCC=C(C)C1C.
What is the InChIKey of diethyl 2-(2,3-dimethylcyclohex-3-en-1-yl)propanedioate?
The InChIKey is WJKHDKMUDYRDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-18-14(16)13(15(17)19-6-2)12-9-7-8-10(3)11(12)4/h8,11-13H,5-7,9H2,1-4H3.
What are the key properties of diethyl 2-(2,3-dimethylcyclohex-3-en-1-yl)propanedioate?
diethyl 2-(2,3-dimethylcyclohex-3-en-1-yl)propanedioate has a molecular weight of 268.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,3-dimethylcyclohex-3-en-1-yl)propanedioate is sourced from PubChem (CID 138966678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).