2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid

C12H12Cl2O2 — CID 84752989

IUPAC2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid
SMILESC=C(C)CC(C(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O2/c1-7(2)5-10(12(15)16)9-4-3-8(13)6-11(9)14/h3-4,6,10H,1,5H2,2H3,(H,15,16)
InChIKeyXSOOQTHFKBRYNU-UHFFFAOYSA-N
MW259.13 g/mol
LogP4.13
Rot. Bonds4

About 2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid

2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid (PubChem CID 84752989) has the molecular formula C12H12Cl2O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid
PubChem CID84752989
Molecular FormulaC12H12Cl2O2
Molecular Weight259.13 g/mol
Exact Mass258.02
IUPAC Name2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid
SMILESC=C(C)CC(C(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O2/c1-7(2)5-10(12(15)16)9-4-3-8(13)6-11(9)14/h3-4,6,10H,1,5H2,2H3,(H,15,16)
InChIKeyXSOOQTHFKBRYNU-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2,4-dichlorophenyl)-4-methylpent-4-enoic 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

3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one
CID 102374717
1-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-1-ol
CID 79177590
2-(5-chloro-2-fluorophenyl)butanedioic acid
CID 165450975
1-(2,4-dichlorophenyl)-3-methylidenepentan-1-ol
CID 115817552
methyl 2-(2,4-dichlorophenyl)pent-4-enoate
CID 21499630
2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid
CID 103233973
5-(2,4-dichlorophenyl)-5-hydroxy-3-methylpentanoic acid
CID 62942590
2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid
CID 65067886
2-(5-chloro-2-propan-2-ylphenyl)butanoic acid
CID 84800690
2-(2,4-dichlorophenyl)-3-(oxan-2-yl)propanoic acid
CID 142974376
2-(2,4-dichlorophenyl)propanoyl chloride
CID 14408749
(3R)-3-(2,4-dichlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 102173737

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid?
The IUPAC name of 2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid (CID 84752989) is 2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid?
The canonical SMILES for 2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid is C=C(C)CC(C(=O)O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid?
The InChIKey is XSOOQTHFKBRYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O2/c1-7(2)5-10(12(15)16)9-4-3-8(13)6-11(9)14/h3-4,6,10H,1,5H2,2H3,(H,15,16).
What are the key properties of 2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid?
2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid has a molecular weight of 259.13 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid is sourced from PubChem (CID 84752989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).