(4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate

C12H15F7O4 — CID 542340

IUPAC(4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCOC(=O)CCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F7O4/c1-2-3-6-22-8(20)5-4-7-23-9(21)10(13,14)11(15,16)12(17,18)19/h2-7H2,1H3
InChIKeyGPLYXKUGAXCCSW-UHFFFAOYSA-N
MW356.23 g/mol
LogP3.49
Rot. Bonds9

About (4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate

(4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 542340) has the molecular formula C12H15F7O4 and a molecular weight of 356.23 g/mol. Its IUPAC name is (4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID542340
Molecular FormulaC12H15F7O4
Molecular Weight356.23 g/mol
Exact Mass356.09
IUPAC Name(4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCOC(=O)CCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F7O4/c1-2-3-6-22-8(20)5-4-7-23-9(21)10(13,14)11(15,16)12(17,18)19/h2-7H2,1H3
InChIKeyGPLYXKUGAXCCSW-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate with MolForge

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Related Compounds

pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 521107
octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 86127603
2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate
CID 175106578
5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate
CID 91709502
dibutyl heptadecanedioate
CID 87117348
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate
CID 139796293
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate
CID 91740883
butyl hexanoate;λ2-stannane
CID 174326470
butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate (CID 542340) is (4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCOC(=O)CCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is GPLYXKUGAXCCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F7O4/c1-2-3-6-22-8(20)5-4-7-23-9(21)10(13,14)11(15,16)12(17,18)19/h2-7H2,1H3.
What are the key properties of (4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
(4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 356.23 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 542340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).