5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid

C15H17ClO2 — CID 173458638

IUPAC5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid
SMILESCC(C=Cc1c(C)cc(C)c(Cl)c1C)=CC(=O)O
InChIInChI=1S/C15H17ClO2/c1-9(7-14(17)18)5-6-13-10(2)8-11(3)15(16)12(13)4/h5-8H,1-4H3,(H,17,18)
InChIKeyVYDWRCOSHQYTTD-UHFFFAOYSA-N
MW264.75 g/mol
LogP4.31
Rot. Bonds3

About 5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid

5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid (PubChem CID 173458638) has the molecular formula C15H17ClO2 and a molecular weight of 264.75 g/mol. Its IUPAC name is 5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid
PubChem CID173458638
Molecular FormulaC15H17ClO2
Molecular Weight264.75 g/mol
Exact Mass264.09
IUPAC Name5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid
SMILESCC(C=Cc1c(C)cc(C)c(Cl)c1C)=CC(=O)O
InChIInChI=1S/C15H17ClO2/c1-9(7-14(17)18)5-6-13-10(2)8-11(3)15(16)12(13)4/h5-8H,1-4H3,(H,17,18)
InChIKeyVYDWRCOSHQYTTD-UHFFFAOYSA-N
XLogP4.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chloro-2,4,6-trimethylphenyl)-2-ethyl-3-methylpenta-2,4-dienoic acid
CID 173458526
9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoic acid
CID 54132776
9-(3-methoxy-2,4,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 54420774
3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid
CID 54291992
(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6438591
(2E,4E,6Z,8E)-6-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 88735385
5-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,6,7-trimethylnona-2,4,6,8-tetraenoic acid
CID 54269110
7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
CID 774941
(E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
CID 82285492
(2Z,4E)-5-(2-hydroxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 15150197

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid (CID 173458638) is 5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid is CC(C=Cc1c(C)cc(C)c(Cl)c1C)=CC(=O)O.
What is the InChIKey of 5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is VYDWRCOSHQYTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO2/c1-9(7-14(17)18)5-6-13-10(2)8-11(3)15(16)12(13)4/h5-8H,1-4H3,(H,17,18).
What are the key properties of 5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid?
5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 264.75 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 173458638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).