3,7-dimethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate

C14H21F7O2 — CID 549829

IUPAC3,7-dimethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCC(C)(CCCC(C)C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F7O2/c1-5-11(4,8-6-7-9(2)3)23-10(22)12(15,16)13(17,18)14(19,20)21/h9H,5-8H2,1-4H3
InChIKeyVJSHUTNPFFCVST-UHFFFAOYSA-N
MW354.31 g/mol
LogP5.36
Rot. Bonds8

About 3,7-dimethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate

3,7-dimethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 549829) has the molecular formula C14H21F7O2 and a molecular weight of 354.31 g/mol. Its IUPAC name is 3,7-dimethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name3,7-dimethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID549829
Molecular FormulaC14H21F7O2
Molecular Weight354.31 g/mol
Exact Mass354.14
IUPAC Name3,7-dimethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCC(C)(CCCC(C)C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F7O2/c1-5-11(4,8-6-7-9(2)3)23-10(22)12(15,16)13(17,18)14(19,20)21/h9H,5-8H2,1-4H3
InChIKeyVJSHUTNPFFCVST-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dimethyl-6-trifluoroacetoxyoctane
CID 549808
1-Methylcyclohexanol, heptafluorobutyrate
CID 91697692
3-Ethyl-6-heptafluorobutyryloxyoctane
CID 549803
(2,2-Difluoro-1,3-dipentylcyclopropyl) acetate
CID 134859459
[3-Ethyl-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)heptan-2-yl] acetate
CID 299421
3-Heptafluorobytyryloxy-6-ethyldecane
CID 549998
1-Methyl-4-isopropyl-cyclohexyl 2-hydroperfluorobutanoate
CID 565481
(6-Acetyloxy-1,1,1,2,3,3,7,7,8,9,9,9-dodecafluoro-4,6-dimethylnonan-4-yl) acetate
CID 10696342
2-Ethyl-1-hexanol, heptafluorobutyrate
CID 14598735
6-Methyl-2-Heptanol, heptafluorobutyrate
CID 91691431
6-Methyl-2-heptanol, pentafluoropropionate
CID 91692423
Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester
CID 3085861

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 3,7-dimethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 549829) is 3,7-dimethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 3,7-dimethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 3,7-dimethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate is CCC(C)(CCCC(C)C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,7-dimethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is VJSHUTNPFFCVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F7O2/c1-5-11(4,8-6-7-9(2)3)23-10(22)12(15,16)13(17,18)14(19,20)21/h9H,5-8H2,1-4H3.
What are the key properties of 3,7-dimethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
3,7-dimethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 354.31 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 549829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).