2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-4-methylpentanoic acid

C10H11F7O4 — CID 91694733

IUPAC2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-4-methylpentanoic acid
SMILESCC(C)CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H11F7O4/c1-4(2)3-5(6(18)19)21-7(20)8(11,12)9(13,14)10(15,16)17/h4-5H,3H2,1-2H3,(H,18,19)
InChIKeyGGSQFGBRSVUXHW-UHFFFAOYSA-N
MW328.18 g/mol
LogP2.86
Rot. Bonds6

About 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-4-methylpentanoic acid

2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-4-methylpentanoic acid (PubChem CID 91694733) has the molecular formula C10H11F7O4 and a molecular weight of 328.18 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-4-methylpentanoic acid
PubChem CID91694733
Molecular FormulaC10H11F7O4
Molecular Weight328.18 g/mol
Exact Mass328.05
IUPAC Name2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-4-methylpentanoic acid
SMILESCC(C)CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H11F7O4/c1-4(2)3-5(6(18)19)21-7(20)8(11,12)9(13,14)10(15,16)17/h4-5H,3H2,1-2H3,(H,18,19)
InChIKeyGGSQFGBRSVUXHW-UHFFFAOYSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxyisocaproic acid, acetate
CID 13919217
2-Hydroxyisocaproic acid, trifluoroacetate
CID 91694714
2-Hydroxyisocaproic acid, pentafluoropropionate
CID 91694730
ethyl (2R)-4-fluoro-2-hydroxy-4-methylpentanoate
CID 11571889
2-(Trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)pentanoate
CID 134879258
2-(Trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)pentanoate
CID 134879259
4-Methyl-2-(2-methylpropanoyloxy)pentanoic acid
CID 123473198
2-(2,3,3,3-Tetrafluoro-2-hydroxypropanoyl)oxyethyl 2-methylbutanoate
CID 20826485
2-Fluoro-2-(2-fluoro-3-methylbutoxy)-3-methylpentanoic acid
CID 54086432
2-(3,4-Difluorobutanoyloxy)-3,3-difluorobutanoic acid
CID 57164506
[2-[4-(Difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate
CID 58881444
2-(1,1,2,2,3,3,3-Heptafluoropropoxy)pentanoic acid
CID 88080677

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-4-methylpentanoic acid?
The IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-4-methylpentanoic acid (CID 91694733) is 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-4-methylpentanoic acid.
What is the SMILES notation for 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-4-methylpentanoic acid?
The canonical SMILES for 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-4-methylpentanoic acid is CC(C)CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-4-methylpentanoic acid?
The InChIKey is GGSQFGBRSVUXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F7O4/c1-4(2)3-5(6(18)19)21-7(20)8(11,12)9(13,14)10(15,16)17/h4-5H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-4-methylpentanoic acid?
2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-4-methylpentanoic acid has a molecular weight of 328.18 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-4-methylpentanoic acid is sourced from PubChem (CID 91694733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).