(2E,4E,6E)-8-(4-fluoro-2-methylphenoxy)-3,7-dimethylocta-2,4,6-trienoic acid

C17H19FO3 — CID 11044468

IUPAC(2E,4E,6E)-8-(4-fluoro-2-methylphenoxy)-3,7-dimethylocta-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)COc1ccc(F)cc1C)=C\C(=O)O
InChIInChI=1S/C17H19FO3/c1-12(9-17(19)20)5-4-6-13(2)11-21-16-8-7-15(18)10-14(16)3/h4-10H,11H2,1-3H3,(H,19,20)/b5-4+,12-9+,13-6+
InChIKeyPMJNZLWSQZJNHJ-QPCGNHOSSA-N
MW290.33 g/mol
LogP4.05
Rot. Bonds6

About (2E,4E,6E)-8-(4-fluoro-2-methylphenoxy)-3,7-dimethylocta-2,4,6-trienoic acid

(2E,4E,6E)-8-(4-fluoro-2-methylphenoxy)-3,7-dimethylocta-2,4,6-trienoic acid (PubChem CID 11044468) has the molecular formula C17H19FO3 and a molecular weight of 290.33 g/mol. Its IUPAC name is (2E,4E,6E)-8-(4-fluoro-2-methylphenoxy)-3,7-dimethylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-8-(4-fluoro-2-methylphenoxy)-3,7-dimethylocta-2,4,6-trienoic acid
PubChem CID11044468
Molecular FormulaC17H19FO3
Molecular Weight290.33 g/mol
Exact Mass290.13
IUPAC Name(2E,4E,6E)-8-(4-fluoro-2-methylphenoxy)-3,7-dimethylocta-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)COc1ccc(F)cc1C)=C\C(=O)O
InChIInChI=1S/C17H19FO3/c1-12(9-17(19)20)5-4-6-13(2)11-21-16-8-7-15(18)10-14(16)3/h4-10H,11H2,1-3H3,(H,19,20)/b5-4+,12-9+,13-6+
InChIKeyPMJNZLWSQZJNHJ-QPCGNHOSSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-8-(4-fluoro-2-methylphenoxy)-3,7-dimethylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-8-(4-fluoro-2-methylphenoxy)-3,7-dimethylocta-2,4,6-trienoic acid (CID 11044468) is (2E,4E,6E)-8-(4-fluoro-2-methylphenoxy)-3,7-dimethylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-8-(4-fluoro-2-methylphenoxy)-3,7-dimethylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-8-(4-fluoro-2-methylphenoxy)-3,7-dimethylocta-2,4,6-trienoic acid is CC(/C=C/C=C(\C)COc1ccc(F)cc1C)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E)-8-(4-fluoro-2-methylphenoxy)-3,7-dimethylocta-2,4,6-trienoic acid?
The InChIKey is PMJNZLWSQZJNHJ-QPCGNHOSSA-N. The full InChI is InChI=1S/C17H19FO3/c1-12(9-17(19)20)5-4-6-13(2)11-21-16-8-7-15(18)10-14(16)3/h4-10H,11H2,1-3H3,(H,19,20)/b5-4+,12-9+,13-6+.
What are the key properties of (2E,4E,6E)-8-(4-fluoro-2-methylphenoxy)-3,7-dimethylocta-2,4,6-trienoic acid?
(2E,4E,6E)-8-(4-fluoro-2-methylphenoxy)-3,7-dimethylocta-2,4,6-trienoic acid has a molecular weight of 290.33 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-8-(4-fluoro-2-methylphenoxy)-3,7-dimethylocta-2,4,6-trienoic acid is sourced from PubChem (CID 11044468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).