3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid

C7H4F10O2 — CID 163324510

IUPAC3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid
SMILESO=C(O)CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H4F10O2/c8-2(1-3(18)19)4(9,10)5(11,12)6(13,14)7(15,16)17/h2H,1H2,(H,18,19)
InChIKeyDBWLRRNCLMQWOC-UHFFFAOYSA-N
MW310.09 g/mol
LogP3.27
Rot. Bonds5

About 3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid

3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid (PubChem CID 163324510) has the molecular formula C7H4F10O2 and a molecular weight of 310.09 g/mol. Its IUPAC name is 3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid.

Molecular Properties

Compound Name3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid
PubChem CID163324510
Molecular FormulaC7H4F10O2
Molecular Weight310.09 g/mol
Exact Mass310.01
IUPAC Name3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid
SMILESO=C(O)CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H4F10O2/c8-2(1-3(18)19)4(9,10)5(11,12)6(13,14)7(15,16)17/h2H,1H2,(H,18,19)
InChIKeyDBWLRRNCLMQWOC-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid?
The IUPAC name of 3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid (CID 163324510) is 3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid.
What is the SMILES notation for 3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid?
The canonical SMILES for 3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid is O=C(O)CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid?
The InChIKey is DBWLRRNCLMQWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F10O2/c8-2(1-3(18)19)4(9,10)5(11,12)6(13,14)7(15,16)17/h2H,1H2,(H,18,19).
What are the key properties of 3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid?
3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid has a molecular weight of 310.09 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid is sourced from PubChem (CID 163324510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).