2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate

C12H17F7O2 — CID 14598735

IUPAC2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCC(CC)COC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F7O2/c1-3-5-6-8(4-2)7-21-9(20)10(13,14)11(15,16)12(17,18)19/h8H,3-7H2,1-2H3
InChIKeyJCUYBCVEGYYISR-UHFFFAOYSA-N
MW326.25 g/mol
LogP4.58
Rot. Bonds8

About 2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 14598735) has the molecular formula C12H17F7O2 and a molecular weight of 326.25 g/mol. Its IUPAC name is 2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID14598735
Molecular FormulaC12H17F7O2
Molecular Weight326.25 g/mol
Exact Mass326.11
IUPAC Name2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCC(CC)COC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F7O2/c1-3-5-6-8(4-2)7-21-9(20)10(13,14)11(15,16)12(17,18)19/h8H,3-7H2,1-2H3
InChIKeyJCUYBCVEGYYISR-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.58
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-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021572
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
2-ethylhexyl 2,2,4,4-tetramethylpentanoate
CID 88906717
pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 521107
[(2R)-2-ethylhexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
CID 163144490
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
CID 87194850
1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate
CID 91714525
2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate
CID 88901213
ethyl 2-ethylhexyl carbonate
CID 54194012

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 14598735) is 2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCC(CC)COC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is JCUYBCVEGYYISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F7O2/c1-3-5-6-8(4-2)7-21-9(20)10(13,14)11(15,16)12(17,18)19/h8H,3-7H2,1-2H3.
What are the key properties of 2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 326.25 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 14598735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).