diethyl 2,2-difluoro-3,8,8-trimethylcyclooctane-1,1-dicarboxylate

C17H28F2O4 — CID 134918963

IUPACdiethyl 2,2-difluoro-3,8,8-trimethylcyclooctane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C)(C)CCCCC(C)C1(F)F
InChIInChI=1S/C17H28F2O4/c1-6-22-13(20)16(14(21)23-7-2)15(4,5)11-9-8-10-12(3)17(16,18)19/h12H,6-11H2,1-5H3
InChIKeyZTFAGOVYMOMCNY-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.97
Rot. Bonds4

About diethyl 2,2-difluoro-3,8,8-trimethylcyclooctane-1,1-dicarboxylate

diethyl 2,2-difluoro-3,8,8-trimethylcyclooctane-1,1-dicarboxylate (PubChem CID 134918963) has the molecular formula C17H28F2O4 and a molecular weight of 334.40 g/mol. Its IUPAC name is diethyl 2,2-difluoro-3,8,8-trimethylcyclooctane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,2-difluoro-3,8,8-trimethylcyclooctane-1,1-dicarboxylate
PubChem CID134918963
Molecular FormulaC17H28F2O4
Molecular Weight334.40 g/mol
Exact Mass334.20
IUPAC Namediethyl 2,2-difluoro-3,8,8-trimethylcyclooctane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C)(C)CCCCC(C)C1(F)F
InChIInChI=1S/C17H28F2O4/c1-6-22-13(20)16(14(21)23-7-2)15(4,5)11-9-8-10-12(3)17(16,18)19/h12H,6-11H2,1-5H3
InChIKeyZTFAGOVYMOMCNY-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.97
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-3,8,8-trimethylcyclooctane-1,1-dicarboxylate?
The IUPAC name of diethyl 2,2-difluoro-3,8,8-trimethylcyclooctane-1,1-dicarboxylate (CID 134918963) is diethyl 2,2-difluoro-3,8,8-trimethylcyclooctane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2,2-difluoro-3,8,8-trimethylcyclooctane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2,2-difluoro-3,8,8-trimethylcyclooctane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(C)(C)CCCCC(C)C1(F)F.
What is the InChIKey of diethyl 2,2-difluoro-3,8,8-trimethylcyclooctane-1,1-dicarboxylate?
The InChIKey is ZTFAGOVYMOMCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2O4/c1-6-22-13(20)16(14(21)23-7-2)15(4,5)11-9-8-10-12(3)17(16,18)19/h12H,6-11H2,1-5H3.
What are the key properties of diethyl 2,2-difluoro-3,8,8-trimethylcyclooctane-1,1-dicarboxylate?
diethyl 2,2-difluoro-3,8,8-trimethylcyclooctane-1,1-dicarboxylate has a molecular weight of 334.40 g/mol, XLogP of 3.97, 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-3,8,8-trimethylcyclooctane-1,1-dicarboxylate is sourced from PubChem (CID 134918963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).