diethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate

C16H26F2O4 — CID 134918830

IUPACdiethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C)(C)CCCC(C)C1(F)F
InChIInChI=1S/C16H26F2O4/c1-6-21-12(19)15(13(20)22-7-2)14(4,5)10-8-9-11(3)16(15,17)18/h11H,6-10H2,1-5H3
InChIKeyWVKOAQBPCYZFLW-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.58
Rot. Bonds4

About diethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate

diethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate (PubChem CID 134918830) has the molecular formula C16H26F2O4 and a molecular weight of 320.38 g/mol. Its IUPAC name is diethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate
PubChem CID134918830
Molecular FormulaC16H26F2O4
Molecular Weight320.38 g/mol
Exact Mass320.18
IUPAC Namediethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C)(C)CCCC(C)C1(F)F
InChIInChI=1S/C16H26F2O4/c1-6-21-12(19)15(13(20)22-7-2)14(4,5)10-8-9-11(3)16(15,17)18/h11H,6-10H2,1-5H3
InChIKeyWVKOAQBPCYZFLW-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate?
The IUPAC name of diethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate (CID 134918830) is diethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(C)(C)CCCC(C)C1(F)F.
What is the InChIKey of diethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate?
The InChIKey is WVKOAQBPCYZFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2O4/c1-6-21-12(19)15(13(20)22-7-2)14(4,5)10-8-9-11(3)16(15,17)18/h11H,6-10H2,1-5H3.
What are the key properties of diethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate?
diethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate has a molecular weight of 320.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate is sourced from PubChem (CID 134918830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).