7,7,7-trifluoro-6-hydroxyhept-1-en-4-one

C7H9F3O2 — CID 135016278

IUPAC7,7,7-trifluoro-6-hydroxyhept-1-en-4-one
SMILESC=CCC(=O)CC(O)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-2-3-5(11)4-6(12)7(8,9)10/h2,6,12H,1,3-4H2
InChIKeyRTAKMMGIPQPUPN-UHFFFAOYSA-N
MW182.14 g/mol
LogP1.44
Rot. Bonds4

About 7,7,7-trifluoro-6-hydroxyhept-1-en-4-one

7,7,7-trifluoro-6-hydroxyhept-1-en-4-one (PubChem CID 135016278) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 7,7,7-trifluoro-6-hydroxyhept-1-en-4-one.

Molecular Properties

Compound Name7,7,7-trifluoro-6-hydroxyhept-1-en-4-one
PubChem CID135016278
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name7,7,7-trifluoro-6-hydroxyhept-1-en-4-one
SMILESC=CCC(=O)CC(O)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-2-3-5(11)4-6(12)7(8,9)10/h2,6,12H,1,3-4H2
InChIKeyRTAKMMGIPQPUPN-UHFFFAOYSA-N
XLogP1.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-Difluoro-1-hydroxyhex-5-en-2-one
CID 15215721
5,5-Difluoro-3-hydroxyocta-1,7-dien-4-one
CID 134832604
3,3-Difluoro-4-hydroxyhex-5-en-2-one
CID 100955269
5-Hydroxyhept-6-en-3-one
CID 12497425
1-Hydroxyhept-6-en-3-one
CID 152521380
6-Hydroxyhept-1-en-4-one
CID 175586365

Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-6-hydroxyhept-1-en-4-one?
The IUPAC name of 7,7,7-trifluoro-6-hydroxyhept-1-en-4-one (CID 135016278) is 7,7,7-trifluoro-6-hydroxyhept-1-en-4-one.
What is the SMILES notation for 7,7,7-trifluoro-6-hydroxyhept-1-en-4-one?
The canonical SMILES for 7,7,7-trifluoro-6-hydroxyhept-1-en-4-one is C=CCC(=O)CC(O)C(F)(F)F.
What is the InChIKey of 7,7,7-trifluoro-6-hydroxyhept-1-en-4-one?
The InChIKey is RTAKMMGIPQPUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-2-3-5(11)4-6(12)7(8,9)10/h2,6,12H,1,3-4H2.
What are the key properties of 7,7,7-trifluoro-6-hydroxyhept-1-en-4-one?
7,7,7-trifluoro-6-hydroxyhept-1-en-4-one has a molecular weight of 182.14 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-6-hydroxyhept-1-en-4-one is sourced from PubChem (CID 135016278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).