(2E,4E,6E)-8-(2,6-dichloro-4-fluorophenoxy)-3,7-dimethylocta-2,4,6-trienoic acid

C16H15Cl2FO3 — CID 10914929

IUPAC(2E,4E,6E)-8-(2,6-dichloro-4-fluorophenoxy)-3,7-dimethylocta-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)COc1c(Cl)cc(F)cc1Cl)=C\C(=O)O
InChIInChI=1S/C16H15Cl2FO3/c1-10(6-15(20)21)4-3-5-11(2)9-22-16-13(17)7-12(19)8-14(16)18/h3-8H,9H2,1-2H3,(H,20,21)/b4-3+,10-6+,11-5+
InChIKeyUBCGCKRYURMSNY-JYVCFQOWSA-N
MW345.20 g/mol
LogP5.04
Rot. Bonds6

About (2E,4E,6E)-8-(2,6-dichloro-4-fluorophenoxy)-3,7-dimethylocta-2,4,6-trienoic acid

(2E,4E,6E)-8-(2,6-dichloro-4-fluorophenoxy)-3,7-dimethylocta-2,4,6-trienoic acid (PubChem CID 10914929) has the molecular formula C16H15Cl2FO3 and a molecular weight of 345.20 g/mol. Its IUPAC name is (2E,4E,6E)-8-(2,6-dichloro-4-fluorophenoxy)-3,7-dimethylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-8-(2,6-dichloro-4-fluorophenoxy)-3,7-dimethylocta-2,4,6-trienoic acid
PubChem CID10914929
Molecular FormulaC16H15Cl2FO3
Molecular Weight345.20 g/mol
Exact Mass344.04
IUPAC Name(2E,4E,6E)-8-(2,6-dichloro-4-fluorophenoxy)-3,7-dimethylocta-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)COc1c(Cl)cc(F)cc1Cl)=C\C(=O)O
InChIInChI=1S/C16H15Cl2FO3/c1-10(6-15(20)21)4-3-5-11(2)9-22-16-13(17)7-12(19)8-14(16)18/h3-8H,9H2,1-2H3,(H,20,21)/b4-3+,10-6+,11-5+
InChIKeyUBCGCKRYURMSNY-JYVCFQOWSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.20
LogP ≤ 55.04
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'}

Analyze (2E,4E,6E)-8-(2,6-dichloro-4-fluorophenoxy)-3,7-dimethylocta-2,4,6-trienoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid
CID 55236326
3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid
CID 77005576
(2E,4E,6Z)-3,7-dimethyl-8-(7-methylnaphthalen-1-yl)octa-2,4,6-trienoic acid
CID 117072133
9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid
CID 163113029
4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid
CID 77059520
(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
CID 83233156
4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 76974995
(2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
CID 59076822
(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
CID 63775220
(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6438591
4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid
CID 77053772
(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
CID 63775060

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-8-(2,6-dichloro-4-fluorophenoxy)-3,7-dimethylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-8-(2,6-dichloro-4-fluorophenoxy)-3,7-dimethylocta-2,4,6-trienoic acid (CID 10914929) is (2E,4E,6E)-8-(2,6-dichloro-4-fluorophenoxy)-3,7-dimethylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-8-(2,6-dichloro-4-fluorophenoxy)-3,7-dimethylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-8-(2,6-dichloro-4-fluorophenoxy)-3,7-dimethylocta-2,4,6-trienoic acid is CC(/C=C/C=C(\C)COc1c(Cl)cc(F)cc1Cl)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E)-8-(2,6-dichloro-4-fluorophenoxy)-3,7-dimethylocta-2,4,6-trienoic acid?
The InChIKey is UBCGCKRYURMSNY-JYVCFQOWSA-N. The full InChI is InChI=1S/C16H15Cl2FO3/c1-10(6-15(20)21)4-3-5-11(2)9-22-16-13(17)7-12(19)8-14(16)18/h3-8H,9H2,1-2H3,(H,20,21)/b4-3+,10-6+,11-5+.
What are the key properties of (2E,4E,6E)-8-(2,6-dichloro-4-fluorophenoxy)-3,7-dimethylocta-2,4,6-trienoic acid?
(2E,4E,6E)-8-(2,6-dichloro-4-fluorophenoxy)-3,7-dimethylocta-2,4,6-trienoic acid has a molecular weight of 345.20 g/mol, XLogP of 5.04, 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-(2,6-dichloro-4-fluorophenoxy)-3,7-dimethylocta-2,4,6-trienoic acid is sourced from PubChem (CID 10914929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).