2,2,3,3,4,4,5,5-octafluoropentyl 3,5,5-trimethylhexanoate

C14H20F8O2 — CID 91693207

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(C)(C)C
InChIInChI=1S/C14H20F8O2/c1-8(6-11(2,3)4)5-9(23)24-7-12(17,18)14(21,22)13(19,20)10(15)16/h8,10H,5-7H2,1-4H3
InChIKeyQCHHKNOVZLICRC-UHFFFAOYSA-N
MW372.30 g/mol
LogP5.16
Rot. Bonds8

About 2,2,3,3,4,4,5,5-octafluoropentyl 3,5,5-trimethylhexanoate

2,2,3,3,4,4,5,5-octafluoropentyl 3,5,5-trimethylhexanoate (PubChem CID 91693207) has the molecular formula C14H20F8O2 and a molecular weight of 372.30 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 3,5,5-trimethylhexanoate
PubChem CID91693207
Molecular FormulaC14H20F8O2
Molecular Weight372.30 g/mol
Exact Mass372.13
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(C)(C)C
InChIInChI=1S/C14H20F8O2/c1-8(6-11(2,3)4)5-9(23)24-7-12(17,18)14(21,22)13(19,20)10(15)16/h8,10H,5-7H2,1-4H3
InChIKeyQCHHKNOVZLICRC-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.30
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5-octafluoropentyl 3,5,5-trimethylhexanoate with MolForge

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Related Compounds

Ethyl 3,5,5-trimethylhexanoate
CID 3017783
Hexanoic acid, 3,5,5-trimethyl-, 3,5,5-trimethylhexyl ester
CID 100986
Ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate
CID 121234535
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-ethylhexanoate
CID 146606383
Isopropyl 3,5,5-trimethylhexanoate
CID 103785
4,6,6-Trimethyloxepan-2-one
CID 102843
Isobutyl 3,5,5-trimethylhexanoate
CID 3018136
Hexanoic acid, 3,5,5-trimethyl-, 1,1,1-trifluoroprop-2-yl ester
CID 91693205
Hexanoic acid, 3,5,5-trimethyl-, 2,2,3,3-tetrafluoropropyl ester
CID 91693206
Adipic acid, isobutyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91743324
Adipic acid, isohexyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91743331
2-methylhexanoic Acid, 2,2,2-trifluoroethyl ester
CID 85635797

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 3,5,5-trimethylhexanoate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 3,5,5-trimethylhexanoate (CID 91693207) is 2,2,3,3,4,4,5,5-octafluoropentyl 3,5,5-trimethylhexanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 3,5,5-trimethylhexanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 3,5,5-trimethylhexanoate is CC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(C)(C)C.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 3,5,5-trimethylhexanoate?
The InChIKey is QCHHKNOVZLICRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F8O2/c1-8(6-11(2,3)4)5-9(23)24-7-12(17,18)14(21,22)13(19,20)10(15)16/h8,10H,5-7H2,1-4H3.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 3,5,5-trimethylhexanoate?
2,2,3,3,4,4,5,5-octafluoropentyl 3,5,5-trimethylhexanoate has a molecular weight of 372.30 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 91693207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).