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

C17H21ClO2 — CID 173458526

IUPAC5-(3-chloro-2,4,6-trimethylphenyl)-2-ethyl-3-methylpenta-2,4-dienoic acid
SMILESCCC(C(=O)O)=C(C)C=Cc1c(C)cc(C)c(Cl)c1C
InChIInChI=1S/C17H21ClO2/c1-6-14(17(19)20)10(2)7-8-15-11(3)9-12(4)16(18)13(15)5/h7-9H,6H2,1-5H3,(H,19,20)
InChIKeyOVJCSJUJVOTZBG-UHFFFAOYSA-N
MW292.81 g/mol
LogP5.09
Rot. Bonds4

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

5-(3-chloro-2,4,6-trimethylphenyl)-2-ethyl-3-methylpenta-2,4-dienoic acid (PubChem CID 173458526) has the molecular formula C17H21ClO2 and a molecular weight of 292.81 g/mol. Its IUPAC name is 5-(3-chloro-2,4,6-trimethylphenyl)-2-ethyl-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(3-chloro-2,4,6-trimethylphenyl)-2-ethyl-3-methylpenta-2,4-dienoic acid
PubChem CID173458526
Molecular FormulaC17H21ClO2
Molecular Weight292.81 g/mol
Exact Mass292.12
IUPAC Name5-(3-chloro-2,4,6-trimethylphenyl)-2-ethyl-3-methylpenta-2,4-dienoic acid
SMILESCCC(C(=O)O)=C(C)C=Cc1c(C)cc(C)c(Cl)c1C
InChIInChI=1S/C17H21ClO2/c1-6-14(17(19)20)10(2)7-8-15-11(3)9-12(4)16(18)13(15)5/h7-9H,6H2,1-5H3,(H,19,20)
InChIKeyOVJCSJUJVOTZBG-UHFFFAOYSA-N
XLogP5.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.81
LogP ≤ 55.09
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'}

Analyze 5-(3-chloro-2,4,6-trimethylphenyl)-2-ethyl-3-methylpenta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid
CID 173458638
4-ethyl-2-fluoro-7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54554255
9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoic acid
CID 54132776
ethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate
CID 13065012
(E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid
CID 83958664
ethyl 2-(3-chloro-2,4,6-trimethylphenyl)acetate
CID 82551011
1-(4-chloro-3,5-dimethylphenyl)propan-2-one
CID 84774110
2-but-1-enyl-1,3,4,5-tetramethylbenzene
CID 173045853
2,4-dichloro-1-ethyl-3,5-dimethylbenzene
CID 89248881
1-(3-chloro-6-methoxy-N,2,4-trimethylanilino)propan-2-one
CID 115234582
3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid
CID 20990772
2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal
CID 54083876

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2,4,6-trimethylphenyl)-2-ethyl-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-(3-chloro-2,4,6-trimethylphenyl)-2-ethyl-3-methylpenta-2,4-dienoic acid (CID 173458526) is 5-(3-chloro-2,4,6-trimethylphenyl)-2-ethyl-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-(3-chloro-2,4,6-trimethylphenyl)-2-ethyl-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-(3-chloro-2,4,6-trimethylphenyl)-2-ethyl-3-methylpenta-2,4-dienoic acid is CCC(C(=O)O)=C(C)C=Cc1c(C)cc(C)c(Cl)c1C.
What is the InChIKey of 5-(3-chloro-2,4,6-trimethylphenyl)-2-ethyl-3-methylpenta-2,4-dienoic acid?
The InChIKey is OVJCSJUJVOTZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO2/c1-6-14(17(19)20)10(2)7-8-15-11(3)9-12(4)16(18)13(15)5/h7-9H,6H2,1-5H3,(H,19,20).
What are the key properties of 5-(3-chloro-2,4,6-trimethylphenyl)-2-ethyl-3-methylpenta-2,4-dienoic acid?
5-(3-chloro-2,4,6-trimethylphenyl)-2-ethyl-3-methylpenta-2,4-dienoic acid has a molecular weight of 292.81 g/mol, XLogP of 5.09, 4 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)-2-ethyl-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 173458526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).