diethyl 4,5-dimethylcyclohept-4-ene-1,1-dicarboxylate

C15H24O4 — CID 10825791

IUPACdiethyl 4,5-dimethylcyclohept-4-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(C)=C(C)CC1
InChIInChI=1S/C15H24O4/c1-5-18-13(16)15(14(17)19-6-2)9-7-11(3)12(4)8-10-15/h5-10H2,1-4H3
InChIKeyXGSWFVUQUIVLQC-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.01
Rot. Bonds4

About diethyl 4,5-dimethylcyclohept-4-ene-1,1-dicarboxylate

diethyl 4,5-dimethylcyclohept-4-ene-1,1-dicarboxylate (PubChem CID 10825791) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is diethyl 4,5-dimethylcyclohept-4-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4,5-dimethylcyclohept-4-ene-1,1-dicarboxylate
PubChem CID10825791
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namediethyl 4,5-dimethylcyclohept-4-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(C)=C(C)CC1
InChIInChI=1S/C15H24O4/c1-5-18-13(16)15(14(17)19-6-2)9-7-11(3)12(4)8-10-15/h5-10H2,1-4H3
InChIKeyXGSWFVUQUIVLQC-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of diethyl 4,5-dimethylcyclohept-4-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 4,5-dimethylcyclohept-4-ene-1,1-dicarboxylate (CID 10825791) is diethyl 4,5-dimethylcyclohept-4-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4,5-dimethylcyclohept-4-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 4,5-dimethylcyclohept-4-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(C)=C(C)CC1.
What is the InChIKey of diethyl 4,5-dimethylcyclohept-4-ene-1,1-dicarboxylate?
The InChIKey is XGSWFVUQUIVLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-18-13(16)15(14(17)19-6-2)9-7-11(3)12(4)8-10-15/h5-10H2,1-4H3.
What are the key properties of diethyl 4,5-dimethylcyclohept-4-ene-1,1-dicarboxylate?
diethyl 4,5-dimethylcyclohept-4-ene-1,1-dicarboxylate has a molecular weight of 268.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,5-dimethylcyclohept-4-ene-1,1-dicarboxylate is sourced from PubChem (CID 10825791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).