hexyl 2,2,3,3,4,4,4-heptafluorobutanoate

C10H13F7O2 — CID 526452

IUPAChexyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F7O2/c1-2-3-4-5-6-19-7(18)8(11,12)9(13,14)10(15,16)17/h2-6H2,1H3
InChIKeyUCZXOGFHGJONAJ-UHFFFAOYSA-N
MW298.20 g/mol
LogP3.94
Rot. Bonds7

About hexyl 2,2,3,3,4,4,4-heptafluorobutanoate

hexyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 526452) has the molecular formula C10H13F7O2 and a molecular weight of 298.20 g/mol. Its IUPAC name is hexyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namehexyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID526452
Molecular FormulaC10H13F7O2
Molecular Weight298.20 g/mol
Exact Mass298.08
IUPAC Namehexyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F7O2/c1-2-3-4-5-6-19-7(18)8(11,12)9(13,14)10(15,16)17/h2-6H2,1H3
InChIKeyUCZXOGFHGJONAJ-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of hexyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 526452) is hexyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for hexyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for hexyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of hexyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is UCZXOGFHGJONAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F7O2/c1-2-3-4-5-6-19-7(18)8(11,12)9(13,14)10(15,16)17/h2-6H2,1H3.
What are the key properties of hexyl 2,2,3,3,4,4,4-heptafluorobutanoate?
hexyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 298.20 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 526452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).