3-methylbutyl 2,2,3,3,4,4,4-heptafluorobutanoate

C9H11F7O2 — CID 536950

IUPAC3-methylbutyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F7O2/c1-5(2)3-4-18-6(17)7(10,11)8(12,13)9(14,15)16/h5H,3-4H2,1-2H3
InChIKeyAHKCGBGVCKMGEE-UHFFFAOYSA-N
MW284.17 g/mol
LogP3.41
Rot. Bonds5

About 3-methylbutyl 2,2,3,3,4,4,4-heptafluorobutanoate

3-methylbutyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 536950) has the molecular formula C9H11F7O2 and a molecular weight of 284.17 g/mol. Its IUPAC name is 3-methylbutyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name3-methylbutyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID536950
Molecular FormulaC9H11F7O2
Molecular Weight284.17 g/mol
Exact Mass284.06
IUPAC Name3-methylbutyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F7O2/c1-5(2)3-4-18-6(17)7(10,11)8(12,13)9(14,15)16/h5H,3-4H2,1-2H3
InChIKeyAHKCGBGVCKMGEE-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 3-methylbutyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 536950) is 3-methylbutyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 3-methylbutyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 3-methylbutyl 2,2,3,3,4,4,4-heptafluorobutanoate is CC(C)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-methylbutyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is AHKCGBGVCKMGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F7O2/c1-5(2)3-4-18-6(17)7(10,11)8(12,13)9(14,15)16/h5H,3-4H2,1-2H3.
What are the key properties of 3-methylbutyl 2,2,3,3,4,4,4-heptafluorobutanoate?
3-methylbutyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 284.17 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 536950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).