2,2,3,3,4,4-hexafluoropentanoyl 6-oxohexanoate

C11H12F6O4 — CID 123256843

IUPAC2,2,3,3,4,4-hexafluoropentanoyl 6-oxohexanoate
SMILESCC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)CCCCC=O
InChIInChI=1S/C11H12F6O4/c1-9(12,13)11(16,17)10(14,15)8(20)21-7(19)5-3-2-4-6-18/h6H,2-5H2,1H3
InChIKeyMCBZQUWFLNDMOA-UHFFFAOYSA-N
MW322.20 g/mol
LogP2.74
Rot. Bonds8

About 2,2,3,3,4,4-hexafluoropentanoyl 6-oxohexanoate

2,2,3,3,4,4-hexafluoropentanoyl 6-oxohexanoate (PubChem CID 123256843) has the molecular formula C11H12F6O4 and a molecular weight of 322.20 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoropentanoyl 6-oxohexanoate.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoropentanoyl 6-oxohexanoate
PubChem CID123256843
Molecular FormulaC11H12F6O4
Molecular Weight322.20 g/mol
Exact Mass322.06
IUPAC Name2,2,3,3,4,4-hexafluoropentanoyl 6-oxohexanoate
SMILESCC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)CCCCC=O
InChIInChI=1S/C11H12F6O4/c1-9(12,13)11(16,17)10(14,15)8(20)21-7(19)5-3-2-4-6-18/h6H,2-5H2,1H3
InChIKeyMCBZQUWFLNDMOA-UHFFFAOYSA-N
XLogP2.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

bis(6-oxohexanoyl) hexanedioate
CID 166709220
bis(6-oxohexanoyl) dodecanedioate
CID 57274603
2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate
CID 175106578
acetyl 9-oxononanoate
CID 174949350
bis(5-oxopentanoyl) decanedioate
CID 175084020
nonanoyl 9-oxononanoate
CID 134607254
methyl 13-oxotridecanoate
CID 10331995
methyl 10-oxodecanoate
CID 519005
amino 12-oxododecanoate
CID 57157171
ethyl 20-oxoicosanoate;methanol
CID 177225570
(2,2,2-trifluoroacetyl) nonanoate
CID 18429125
(2,2,2-trifluoroacetyl) decanoate
CID 18429126

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluoropentanoyl 6-oxohexanoate?
The IUPAC name of 2,2,3,3,4,4-hexafluoropentanoyl 6-oxohexanoate (CID 123256843) is 2,2,3,3,4,4-hexafluoropentanoyl 6-oxohexanoate.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoropentanoyl 6-oxohexanoate?
The canonical SMILES for 2,2,3,3,4,4-hexafluoropentanoyl 6-oxohexanoate is CC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)CCCCC=O.
What is the InChIKey of 2,2,3,3,4,4-hexafluoropentanoyl 6-oxohexanoate?
The InChIKey is MCBZQUWFLNDMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O4/c1-9(12,13)11(16,17)10(14,15)8(20)21-7(19)5-3-2-4-6-18/h6H,2-5H2,1H3.
What are the key properties of 2,2,3,3,4,4-hexafluoropentanoyl 6-oxohexanoate?
2,2,3,3,4,4-hexafluoropentanoyl 6-oxohexanoate has a molecular weight of 322.20 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluoropentanoyl 6-oxohexanoate is sourced from PubChem (CID 123256843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).