diethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate

C15H24O4 — CID 66938765

IUPACdiethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CCC=C(C)C(C)C1C(=O)OCC
InChIInChI=1S/C15H24O4/c1-5-18-14(16)12-9-7-8-10(3)11(4)13(12)15(17)19-6-2/h8,11-13H,5-7,9H2,1-4H3
InChIKeyCZXFYAHYCVOFKF-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.72
Rot. Bonds4

About diethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate

diethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate (PubChem CID 66938765) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is diethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate
PubChem CID66938765
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namediethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CCC=C(C)C(C)C1C(=O)OCC
InChIInChI=1S/C15H24O4/c1-5-18-14(16)12-9-7-8-10(3)11(4)13(12)15(17)19-6-2/h8,11-13H,5-7,9H2,1-4H3
InChIKeyCZXFYAHYCVOFKF-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 66938526
diheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 66938252
1-(2,3-dimethylcyclohex-3-en-1-yl)ethanone
CID 130029480
ethyl 2-methylcyclohex-2-ene-1-carboxylate
CID 10397194
diethyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930380
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate
CID 77425654
6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid
CID 121455865
ethyl 8-aminocyclooct-4-ene-1-carboxylate;hydrochloride
CID 172641060
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465

Frequently Asked Questions

What is the IUPAC name of diethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate?
The IUPAC name of diethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate (CID 66938765) is diethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate is CCOC(=O)C1CCC=C(C)C(C)C1C(=O)OCC.
What is the InChIKey of diethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate?
The InChIKey is CZXFYAHYCVOFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-18-14(16)12-9-7-8-10(3)11(4)13(12)15(17)19-6-2/h8,11-13H,5-7,9H2,1-4H3.
What are the key properties of diethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate?
diethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 66938765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).