1,1,1,3,3-pentafluoro-2,2-dihydroxydec-5-en-4-one

C10H13F5O3 — CID 123511406

IUPAC1,1,1,3,3-pentafluoro-2,2-dihydroxydec-5-en-4-one
SMILESCCCCC=CC(=O)C(F)(F)C(O)(O)C(F)(F)F
InChIInChI=1S/C10H13F5O3/c1-2-3-4-5-6-7(16)8(11,12)9(17,18)10(13,14)15/h5-6,17-18H,2-4H2,1H3
InChIKeyCRKRCXUHDSVINS-UHFFFAOYSA-N
MW276.20 g/mol
LogP2.18
Rot. Bonds6

About 1,1,1,3,3-pentafluoro-2,2-dihydroxydec-5-en-4-one

1,1,1,3,3-pentafluoro-2,2-dihydroxydec-5-en-4-one (PubChem CID 123511406) has the molecular formula C10H13F5O3 and a molecular weight of 276.20 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-2,2-dihydroxydec-5-en-4-one.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoro-2,2-dihydroxydec-5-en-4-one
PubChem CID123511406
Molecular FormulaC10H13F5O3
Molecular Weight276.20 g/mol
Exact Mass276.08
IUPAC Name1,1,1,3,3-pentafluoro-2,2-dihydroxydec-5-en-4-one
SMILESCCCCC=CC(=O)C(F)(F)C(O)(O)C(F)(F)F
InChIInChI=1S/C10H13F5O3/c1-2-3-4-5-6-7(16)8(11,12)9(17,18)10(13,14)15/h5-6,17-18H,2-4H2,1H3
InChIKeyCRKRCXUHDSVINS-UHFFFAOYSA-N
XLogP2.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoro-2,2-dihydroxydec-5-en-4-one?
The IUPAC name of 1,1,1,3,3-pentafluoro-2,2-dihydroxydec-5-en-4-one (CID 123511406) is 1,1,1,3,3-pentafluoro-2,2-dihydroxydec-5-en-4-one.
What is the SMILES notation for 1,1,1,3,3-pentafluoro-2,2-dihydroxydec-5-en-4-one?
The canonical SMILES for 1,1,1,3,3-pentafluoro-2,2-dihydroxydec-5-en-4-one is CCCCC=CC(=O)C(F)(F)C(O)(O)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3-pentafluoro-2,2-dihydroxydec-5-en-4-one?
The InChIKey is CRKRCXUHDSVINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F5O3/c1-2-3-4-5-6-7(16)8(11,12)9(17,18)10(13,14)15/h5-6,17-18H,2-4H2,1H3.
What are the key properties of 1,1,1,3,3-pentafluoro-2,2-dihydroxydec-5-en-4-one?
1,1,1,3,3-pentafluoro-2,2-dihydroxydec-5-en-4-one has a molecular weight of 276.20 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoro-2,2-dihydroxydec-5-en-4-one is sourced from PubChem (CID 123511406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).