ethyl 2,2-difluoro-1,3,8,8-tetramethylcyclooctane-1-carboxylate

C15H26F2O2 — CID 134989247

IUPACethyl 2,2-difluoro-1,3,8,8-tetramethylcyclooctane-1-carboxylate
SMILESCCOC(=O)C1(C)C(C)(C)CCCCC(C)C1(F)F
InChIInChI=1S/C15H26F2O2/c1-6-19-12(18)14(5)13(3,4)10-8-7-9-11(2)15(14,16)17/h11H,6-10H2,1-5H3
InChIKeyDACKKKJSYTYFDH-UHFFFAOYSA-N
MW276.37 g/mol
LogP4.43
Rot. Bonds2

About ethyl 2,2-difluoro-1,3,8,8-tetramethylcyclooctane-1-carboxylate

ethyl 2,2-difluoro-1,3,8,8-tetramethylcyclooctane-1-carboxylate (PubChem CID 134989247) has the molecular formula C15H26F2O2 and a molecular weight of 276.37 g/mol. Its IUPAC name is ethyl 2,2-difluoro-1,3,8,8-tetramethylcyclooctane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-1,3,8,8-tetramethylcyclooctane-1-carboxylate
PubChem CID134989247
Molecular FormulaC15H26F2O2
Molecular Weight276.37 g/mol
Exact Mass276.19
IUPAC Nameethyl 2,2-difluoro-1,3,8,8-tetramethylcyclooctane-1-carboxylate
SMILESCCOC(=O)C1(C)C(C)(C)CCCCC(C)C1(F)F
InChIInChI=1S/C15H26F2O2/c1-6-19-12(18)14(5)13(3,4)10-8-7-9-11(2)15(14,16)17/h11H,6-10H2,1-5H3
InChIKeyDACKKKJSYTYFDH-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 15751753
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CID 50917253
Ethyl 2-(trifluoromethyl)octanoate
CID 50917254
2,2,2-Trifluoroethyl 2-methyloctanoate
CID 89945343
Ethyl 3-(2-fluoro-2-methylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 138725713
Pentadecafluorooctanoic acid, 2-ethylhexyl ester
CID 91693073
Ethyl 3-cyclohexyl-2,2-difluoropropanoate
CID 10900130
Methyl 2-(2,2,2-trifluoroethyl)octanoate
CID 13902170
Ethyl Cyclohexyl-difluoroacetate
CID 14437988
Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate
CID 53235971
Ethyl 2,2-difluoro-1-methylcycloheptane-1-carboxylate
CID 85713519
Diethyl 2,2-difluorocyclooctane-1,1-dicarboxylate
CID 85747825

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-1,3,8,8-tetramethylcyclooctane-1-carboxylate?
The IUPAC name of ethyl 2,2-difluoro-1,3,8,8-tetramethylcyclooctane-1-carboxylate (CID 134989247) is ethyl 2,2-difluoro-1,3,8,8-tetramethylcyclooctane-1-carboxylate.
What is the SMILES notation for ethyl 2,2-difluoro-1,3,8,8-tetramethylcyclooctane-1-carboxylate?
The canonical SMILES for ethyl 2,2-difluoro-1,3,8,8-tetramethylcyclooctane-1-carboxylate is CCOC(=O)C1(C)C(C)(C)CCCCC(C)C1(F)F.
What is the InChIKey of ethyl 2,2-difluoro-1,3,8,8-tetramethylcyclooctane-1-carboxylate?
The InChIKey is DACKKKJSYTYFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2O2/c1-6-19-12(18)14(5)13(3,4)10-8-7-9-11(2)15(14,16)17/h11H,6-10H2,1-5H3.
What are the key properties of ethyl 2,2-difluoro-1,3,8,8-tetramethylcyclooctane-1-carboxylate?
ethyl 2,2-difluoro-1,3,8,8-tetramethylcyclooctane-1-carboxylate has a molecular weight of 276.37 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-1,3,8,8-tetramethylcyclooctane-1-carboxylate is sourced from PubChem (CID 134989247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).