diethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate

C14H22O4 — CID 12061109

IUPACdiethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC(C)=C(C)C[C@@H]1C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-17-13(15)11-7-9(3)10(4)8-12(11)14(16)18-6-2/h11-12H,5-8H2,1-4H3/t11-,12-/m0/s1
InChIKeyFOWFLRQXOYNTGP-RYUDHWBXSA-N
MW254.33 g/mol
LogP2.48
Rot. Bonds4

About diethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate

diethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 12061109) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID12061109
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC(C)=C(C)C[C@@H]1C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-17-13(15)11-7-9(3)10(4)8-12(11)14(16)18-6-2/h11-12H,5-8H2,1-4H3/t11-,12-/m0/s1
InChIKeyFOWFLRQXOYNTGP-RYUDHWBXSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of diethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate (CID 12061109) is diethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate is CCOC(=O)[C@H]1CC(C)=C(C)C[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is FOWFLRQXOYNTGP-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-17-13(15)11-7-9(3)10(4)8-12(11)14(16)18-6-2/h11-12H,5-8H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of diethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate?
diethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 12061109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).