pentyl 2,2,3,3,4,4,4-heptafluorobutanoate

C9H11F7O2 — CID 521107

IUPACpentyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F7O2/c1-2-3-4-5-18-6(17)7(10,11)8(12,13)9(14,15)16/h2-5H2,1H3
InChIKeyRLAQTSYDDYVBHR-UHFFFAOYSA-N
MW284.17 g/mol
LogP3.55
Rot. Bonds6

About pentyl 2,2,3,3,4,4,4-heptafluorobutanoate

pentyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 521107) has the molecular formula C9H11F7O2 and a molecular weight of 284.17 g/mol. Its IUPAC name is pentyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namepentyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID521107
Molecular FormulaC9H11F7O2
Molecular Weight284.17 g/mol
Exact Mass284.06
IUPAC Namepentyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F7O2/c1-2-3-4-5-18-6(17)7(10,11)8(12,13)9(14,15)16/h2-5H2,1H3
InChIKeyRLAQTSYDDYVBHR-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 86127603
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
(4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 542340
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
dihexyl 2,2-difluoropropanedioate
CID 154336764
octyl 2,2,2-trifluoroacetate
CID 520219
hexyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 15269883
pentyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59126240
1,2,3,3,4,4,5,5,5-nonafluoro-1-pentoxypent-1-ene
CID 175759689
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91737730
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91694846

Frequently Asked Questions

What is the IUPAC name of pentyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of pentyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 521107) is pentyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for pentyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for pentyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of pentyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is RLAQTSYDDYVBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F7O2/c1-2-3-4-5-18-6(17)7(10,11)8(12,13)9(14,15)16/h2-5H2,1H3.
What are the key properties of pentyl 2,2,3,3,4,4,4-heptafluorobutanoate?
pentyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 284.17 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 521107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).