2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid

C14H17F3O3 — CID 162726657

IUPAC2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid
SMILESC=C/C=C(\C=C)COC(CCC=C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C14H17F3O3/c1-4-7-9-13(12(18)19,14(15,16)17)20-10-11(6-3)8-5-2/h4-6,8H,1-3,7,9-10H2,(H,18,19)/b11-8+
InChIKeyJKEJGYDUOJEOLA-DHZHZOJOSA-N
MW290.28 g/mol
LogP3.65
Rot. Bonds9

About 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid

2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid (PubChem CID 162726657) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid.

Molecular Properties

Compound Name2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid
PubChem CID162726657
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid
SMILESC=C/C=C(\C=C)COC(CCC=C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C14H17F3O3/c1-4-7-9-13(12(18)19,14(15,16)17)20-10-11(6-3)8-5-2/h4-6,8H,1-3,7,9-10H2,(H,18,19)/b11-8+
InChIKeyJKEJGYDUOJEOLA-DHZHZOJOSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate
CID 123210530
(3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid
CID 123293891
ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate
CID 162726624
ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate
CID 169137435

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid?
The IUPAC name of 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid (CID 162726657) is 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid.
What is the SMILES notation for 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid?
The canonical SMILES for 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid is C=C/C=C(\C=C)COC(CCC=C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid?
The InChIKey is JKEJGYDUOJEOLA-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-4-7-9-13(12(18)19,14(15,16)17)20-10-11(6-3)8-5-2/h4-6,8H,1-3,7,9-10H2,(H,18,19)/b11-8+.
What are the key properties of 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid?
2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid has a molecular weight of 290.28 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid is sourced from PubChem (CID 162726657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).