diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate

C13H20O4 — CID 22215188

IUPACdiethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC=C(C)C[C@@H]1C(=O)OCC
InChIInChI=1S/C13H20O4/c1-4-16-12(14)10-7-6-9(3)8-11(10)13(15)17-5-2/h6,10-11H,4-5,7-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyUCFKSYIZKWYRTR-QWRGUYRKSA-N
MW240.30 g/mol
LogP2.09
Rot. Bonds4

About diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate

diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 22215188) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID22215188
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC=C(C)C[C@@H]1C(=O)OCC
InChIInChI=1S/C13H20O4/c1-4-16-12(14)10-7-6-9(3)8-11(10)13(15)17-5-2/h6,10-11H,4-5,7-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyUCFKSYIZKWYRTR-QWRGUYRKSA-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

diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350
diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 66938185
bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 139780196
ethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate
CID 164669727
diethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate
CID 22212401
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
CID 22215804
diethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate
CID 162539816
diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 66938526
(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 787405
(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 36691021
diethyl (3R,4R)-6-oxopiperidine-3,4-dicarboxylate
CID 14201946

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate (CID 22215188) is diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate is CCOC(=O)[C@H]1CC=C(C)C[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is UCFKSYIZKWYRTR-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-16-12(14)10-7-6-9(3)8-11(10)13(15)17-5-2/h6,10-11H,4-5,7-8H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate?
diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-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 (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 22215188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).