(E)-3-(trifluoromethyl)oct-2-enoic acid

C9H13F3O2 — CID 82534928

IUPAC(E)-3-(trifluoromethyl)oct-2-enoic acid
SMILESCCCCC/C(=C\C(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-2-3-4-5-7(6-8(13)14)9(10,11)12/h6H,2-5H2,1H3,(H,13,14)/b7-6+
InChIKeyQNHJJHNNNUOJQY-VOTSOKGWSA-N
MW210.19 g/mol
LogP3.14
Rot. Bonds5

About (E)-3-(trifluoromethyl)oct-2-enoic acid

(E)-3-(trifluoromethyl)oct-2-enoic acid (PubChem CID 82534928) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is (E)-3-(trifluoromethyl)oct-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(trifluoromethyl)oct-2-enoic acid
PubChem CID82534928
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name(E)-3-(trifluoromethyl)oct-2-enoic acid
SMILESCCCCC/C(=C\C(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-2-3-4-5-7(6-8(13)14)9(10,11)12/h6H,2-5H2,1H3,(H,13,14)/b7-6+
InChIKeyQNHJJHNNNUOJQY-VOTSOKGWSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-pentyloct-2-enoic acid
CID 89457435
(E)-4-(trifluoromethyl)tetradec-3-ene
CID 11536279
(E)-3-heptylundec-2-enoic acid
CID 176810825
2,2,2-trifluoroacetic acid;undecanoic acid
CID 159402462
tetradecanoic acid;2,2,2-trifluoroacetic acid
CID 88756721
(Z)-2-decylbut-2-enedioic acid
CID 18386424
(E)-3-acetyltridec-2-enoic acid
CID 87707693
(E)-3-ethylundec-2-enoic acid
CID 19989078
octan-2-one;2,2,2-trifluoroacetic acid
CID 175096527
(E)-3-propylnon-2-enoic acid
CID 176810822
hexanehydrazide;2,2,2-trifluoroacetic acid
CID 161488585
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321

Frequently Asked Questions

What is the IUPAC name of (E)-3-(trifluoromethyl)oct-2-enoic acid?
The IUPAC name of (E)-3-(trifluoromethyl)oct-2-enoic acid (CID 82534928) is (E)-3-(trifluoromethyl)oct-2-enoic acid.
What is the SMILES notation for (E)-3-(trifluoromethyl)oct-2-enoic acid?
The canonical SMILES for (E)-3-(trifluoromethyl)oct-2-enoic acid is CCCCC/C(=C\C(=O)O)C(F)(F)F.
What is the InChIKey of (E)-3-(trifluoromethyl)oct-2-enoic acid?
The InChIKey is QNHJJHNNNUOJQY-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-2-3-4-5-7(6-8(13)14)9(10,11)12/h6H,2-5H2,1H3,(H,13,14)/b7-6+.
What are the key properties of (E)-3-(trifluoromethyl)oct-2-enoic acid?
(E)-3-(trifluoromethyl)oct-2-enoic acid has a molecular weight of 210.19 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(trifluoromethyl)oct-2-enoic acid is sourced from PubChem (CID 82534928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).