diethyl 4-(1,1-difluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate

C22H34F2O4 — CID 135010775

IUPACdiethyl 4-(1,1-difluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCCCCCCCCC(F)(F)C1=CCC(C(=O)OCC)=C(C(=O)OCC)C1
InChIInChI=1S/C22H34F2O4/c1-4-7-8-9-10-11-12-15-22(23,24)17-13-14-18(20(25)27-5-2)19(16-17)21(26)28-6-3/h13H,4-12,14-16H2,1-3H3
InChIKeyRXQZBUOPQRLXNL-UHFFFAOYSA-N
MW400.51 g/mol
LogP5.91
Rot. Bonds13

About diethyl 4-(1,1-difluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate

diethyl 4-(1,1-difluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate (PubChem CID 135010775) has the molecular formula C22H34F2O4 and a molecular weight of 400.51 g/mol. Its IUPAC name is diethyl 4-(1,1-difluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(1,1-difluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate
PubChem CID135010775
Molecular FormulaC22H34F2O4
Molecular Weight400.51 g/mol
Exact Mass400.24
IUPAC Namediethyl 4-(1,1-difluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCCCCCCCCC(F)(F)C1=CCC(C(=O)OCC)=C(C(=O)OCC)C1
InChIInChI=1S/C22H34F2O4/c1-4-7-8-9-10-11-12-15-22(23,24)17-13-14-18(20(25)27-5-2)19(16-17)21(26)28-6-3/h13H,4-12,14-16H2,1-3H3
InChIKeyRXQZBUOPQRLXNL-UHFFFAOYSA-N
XLogP5.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 4-(1,1-difluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(1,1-difluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate?
The IUPAC name of diethyl 4-(1,1-difluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate (CID 135010775) is diethyl 4-(1,1-difluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-(1,1-difluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-(1,1-difluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate is CCCCCCCCCC(F)(F)C1=CCC(C(=O)OCC)=C(C(=O)OCC)C1.
What is the InChIKey of diethyl 4-(1,1-difluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate?
The InChIKey is RXQZBUOPQRLXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F2O4/c1-4-7-8-9-10-11-12-15-22(23,24)17-13-14-18(20(25)27-5-2)19(16-17)21(26)28-6-3/h13H,4-12,14-16H2,1-3H3.
What are the key properties of diethyl 4-(1,1-difluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate?
diethyl 4-(1,1-difluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate has a molecular weight of 400.51 g/mol, XLogP of 5.91, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(1,1-difluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 135010775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).