7,7,7-trifluoro-3,3-dimethylhept-5-enoic acid

C9H13F3O2 — CID 141268229

IUPAC7,7,7-trifluoro-3,3-dimethylhept-5-enoic acid
SMILESCC(C)(CC=CC(F)(F)F)CC(=O)O
InChIInChI=1S/C9H13F3O2/c1-8(2,6-7(13)14)4-3-5-9(10,11)12/h3,5H,4,6H2,1-2H3,(H,13,14)
InChIKeyJREMASKLIAPWOM-UHFFFAOYSA-N
MW210.19 g/mol
LogP3.00
Rot. Bonds4

About 7,7,7-trifluoro-3,3-dimethylhept-5-enoic acid

7,7,7-trifluoro-3,3-dimethylhept-5-enoic acid (PubChem CID 141268229) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 7,7,7-trifluoro-3,3-dimethylhept-5-enoic acid.

Molecular Properties

Compound Name7,7,7-trifluoro-3,3-dimethylhept-5-enoic acid
PubChem CID141268229
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name7,7,7-trifluoro-3,3-dimethylhept-5-enoic acid
SMILESCC(C)(CC=CC(F)(F)F)CC(=O)O
InChIInChI=1S/C9H13F3O2/c1-8(2,6-7(13)14)4-3-5-9(10,11)12/h3,5H,4,6H2,1-2H3,(H,13,14)
InChIKeyJREMASKLIAPWOM-UHFFFAOYSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-3,3-dimethylhept-5-enoic acid?
The IUPAC name of 7,7,7-trifluoro-3,3-dimethylhept-5-enoic acid (CID 141268229) is 7,7,7-trifluoro-3,3-dimethylhept-5-enoic acid.
What is the SMILES notation for 7,7,7-trifluoro-3,3-dimethylhept-5-enoic acid?
The canonical SMILES for 7,7,7-trifluoro-3,3-dimethylhept-5-enoic acid is CC(C)(CC=CC(F)(F)F)CC(=O)O.
What is the InChIKey of 7,7,7-trifluoro-3,3-dimethylhept-5-enoic acid?
The InChIKey is JREMASKLIAPWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-8(2,6-7(13)14)4-3-5-9(10,11)12/h3,5H,4,6H2,1-2H3,(H,13,14).
What are the key properties of 7,7,7-trifluoro-3,3-dimethylhept-5-enoic acid?
7,7,7-trifluoro-3,3-dimethylhept-5-enoic acid has a molecular weight of 210.19 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-3,3-dimethylhept-5-enoic acid is sourced from PubChem (CID 141268229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).