diethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate

C13H20O4 — CID 66938500

IUPACdiethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1C=C(C)CC(C(=O)OCC)C1
InChIInChI=1S/C13H20O4/c1-4-16-12(14)10-6-9(3)7-11(8-10)13(15)17-5-2/h6,10-11H,4-5,7-8H2,1-3H3
InChIKeyKKDKENZKCJJZPJ-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.09
Rot. Bonds4

About diethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate

diethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate (PubChem CID 66938500) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate
PubChem CID66938500
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1C=C(C)CC(C(=O)OCC)C1
InChIInChI=1S/C13H20O4/c1-4-16-12(14)10-6-9(3)7-11(8-10)13(15)17-5-2/h6,10-11H,4-5,7-8H2,1-3H3
InChIKeyKKDKENZKCJJZPJ-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.09
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

bis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate
CID 66938231
diethyl 5-aminocyclohexane-1,3-dicarboxylate
CID 117273182
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
lithium;ethyl 3,4-dimethylcyclopent-3-ene-1-carboxylate;chloride
CID 139342927
ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532
ethyl 4-amino-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 13318377
diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350
diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 22215188
ethyl 3-[4-(2-hydroxyethyl)phenyl]cyclobutane-1-carboxylate
CID 142526891
ethyl (1S,5R)-bicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 159150821
ethyl 3,4-difluorocyclopentane-1-carboxylate
CID 155893125
ethyl 3-fluorocyclobutane-1-carboxylate
CID 83853922

Frequently Asked Questions

What is the IUPAC name of diethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate (CID 66938500) is diethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate is CCOC(=O)C1C=C(C)CC(C(=O)OCC)C1.
What is the InChIKey of diethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate?
The InChIKey is KKDKENZKCJJZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-16-12(14)10-6-9(3)7-11(8-10)13(15)17-5-2/h6,10-11H,4-5,7-8H2,1-3H3.
What are the key properties of diethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate?
diethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate is sourced from PubChem (CID 66938500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).