(1,3,3,4,4,5,5-heptafluorocyclohexyl)methyl 2,2-dimethylbutanoate

C13H17F7O2 — CID 118595030

IUPAC(1,3,3,4,4,5,5-heptafluorocyclohexyl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1(F)CC(F)(F)C(F)(F)C(F)(F)C1
InChIInChI=1S/C13H17F7O2/c1-4-9(2,3)8(21)22-7-10(14)5-11(15,16)13(19,20)12(17,18)6-10/h4-7H2,1-3H3
InChIKeyKSYBYGBZWMDTHE-UHFFFAOYSA-N
MW338.26 g/mol
LogP4.37
Rot. Bonds4

About (1,3,3,4,4,5,5-heptafluorocyclohexyl)methyl 2,2-dimethylbutanoate

(1,3,3,4,4,5,5-heptafluorocyclohexyl)methyl 2,2-dimethylbutanoate (PubChem CID 118595030) has the molecular formula C13H17F7O2 and a molecular weight of 338.26 g/mol. Its IUPAC name is (1,3,3,4,4,5,5-heptafluorocyclohexyl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1,3,3,4,4,5,5-heptafluorocyclohexyl)methyl 2,2-dimethylbutanoate
PubChem CID118595030
Molecular FormulaC13H17F7O2
Molecular Weight338.26 g/mol
Exact Mass338.11
IUPAC Name(1,3,3,4,4,5,5-heptafluorocyclohexyl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1(F)CC(F)(F)C(F)(F)C(F)(F)C1
InChIInChI=1S/C13H17F7O2/c1-4-9(2,3)8(21)22-7-10(14)5-11(15,16)13(19,20)12(17,18)6-10/h4-7H2,1-3H3
InChIKeyKSYBYGBZWMDTHE-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3,3,4,4,5,5-heptafluorocyclohexyl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (1,3,3,4,4,5,5-heptafluorocyclohexyl)methyl 2,2-dimethylbutanoate (CID 118595030) is (1,3,3,4,4,5,5-heptafluorocyclohexyl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (1,3,3,4,4,5,5-heptafluorocyclohexyl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (1,3,3,4,4,5,5-heptafluorocyclohexyl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1(F)CC(F)(F)C(F)(F)C(F)(F)C1.
What is the InChIKey of (1,3,3,4,4,5,5-heptafluorocyclohexyl)methyl 2,2-dimethylbutanoate?
The InChIKey is KSYBYGBZWMDTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F7O2/c1-4-9(2,3)8(21)22-7-10(14)5-11(15,16)13(19,20)12(17,18)6-10/h4-7H2,1-3H3.
What are the key properties of (1,3,3,4,4,5,5-heptafluorocyclohexyl)methyl 2,2-dimethylbutanoate?
(1,3,3,4,4,5,5-heptafluorocyclohexyl)methyl 2,2-dimethylbutanoate has a molecular weight of 338.26 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,3,4,4,5,5-heptafluorocyclohexyl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 118595030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).