1-propoxypropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate

C10H13F7O3 — CID 91691929

IUPAC1-propoxypropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCOCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F7O3/c1-3-4-19-5-6(2)20-7(18)8(11,12)9(13,14)10(15,16)17/h6H,3-5H2,1-2H3
InChIKeyUNPJZAJHYXSFHS-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.18
Rot. Bonds7

About 1-propoxypropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate

1-propoxypropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91691929) has the molecular formula C10H13F7O3 and a molecular weight of 314.20 g/mol. Its IUPAC name is 1-propoxypropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name1-propoxypropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91691929
Molecular FormulaC10H13F7O3
Molecular Weight314.20 g/mol
Exact Mass314.08
IUPAC Name1-propoxypropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCOCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F7O3/c1-3-4-19-5-6(2)20-7(18)8(11,12)9(13,14)10(15,16)17/h6H,3-5H2,1-2H3
InChIKeyUNPJZAJHYXSFHS-UHFFFAOYSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-methylbutyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91694758
hexan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91710304
2-(2-methylpropanoyloxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 118049016
pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 521107
hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 543578
decan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91691443
1-propoxypropan-2-yl nonanoate
CID 91699050
ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 162534330
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)propan-2-yl prop-2-enoate
CID 141096135
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-(1-propoxypropan-2-yloxy)propan-2-yl prop-2-enoate
CID 20554752
2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 14598735

Frequently Asked Questions

What is the IUPAC name of 1-propoxypropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 1-propoxypropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91691929) is 1-propoxypropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 1-propoxypropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 1-propoxypropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCOCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-propoxypropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is UNPJZAJHYXSFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F7O3/c1-3-4-19-5-6(2)20-7(18)8(11,12)9(13,14)10(15,16)17/h6H,3-5H2,1-2H3.
What are the key properties of 1-propoxypropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
1-propoxypropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 314.20 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxypropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91691929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).