2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate

C11H15F7O2 — CID 91691554

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate
SMILESCC(C)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F7O2/c1-7(2)4-3-5-8(19)20-6-9(12,13)10(14,15)11(16,17)18/h7H,3-6H2,1-2H3
InChIKeyJENGWYYBQPVMDQ-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.19
Rot. Bonds7

About 2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate

2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate (PubChem CID 91691554) has the molecular formula C11H15F7O2 and a molecular weight of 312.23 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate
PubChem CID91691554
Molecular FormulaC11H15F7O2
Molecular Weight312.23 g/mol
Exact Mass312.10
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate
SMILESCC(C)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F7O2/c1-7(2)4-3-5-8(19)20-6-9(12,13)10(14,15)11(16,17)18/h7H,3-6H2,1-2H3
InChIKeyJENGWYYBQPVMDQ-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.19
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

2,2,3,3,4,4,4-heptafluorobutyl octadecanoate
CID 91691488
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91741460
bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate
CID 101326111
5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate
CID 91709502
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate
CID 91740883
[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925
5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706791
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate
CID 91704793
[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
CID 11643239
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
CID 87644917
2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate
CID 87353288

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate (CID 91691554) is 2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate is CC(C)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate?
The InChIKey is JENGWYYBQPVMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F7O2/c1-7(2)4-3-5-8(19)20-6-9(12,13)10(14,15)11(16,17)18/h7H,3-6H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate?
2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate has a molecular weight of 312.23 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate is sourced from PubChem (CID 91691554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).