5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid

C13H14Cl4O3 — CID 105349697

IUPAC5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(O)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H14Cl4O3/c1-13(2,5-9(19)20)4-8(18)10-6(14)3-7(15)11(16)12(10)17/h3,8,18H,4-5H2,1-2H3,(H,19,20)
InChIKeyBBHZFDLRKAMMMH-UHFFFAOYSA-N
MW360.06 g/mol
LogP5.22
Rot. Bonds5

About 5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid

5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid (PubChem CID 105349697) has the molecular formula C13H14Cl4O3 and a molecular weight of 360.06 g/mol. Its IUPAC name is 5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid.

Molecular Properties

Compound Name5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid
PubChem CID105349697
Molecular FormulaC13H14Cl4O3
Molecular Weight360.06 g/mol
Exact Mass357.97
IUPAC Name5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(O)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H14Cl4O3/c1-13(2,5-9(19)20)4-8(18)10-6(14)3-7(15)11(16)12(10)17/h3,8,18H,4-5H2,1-2H3,(H,19,20)
InChIKeyBBHZFDLRKAMMMH-UHFFFAOYSA-N
XLogP5.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.06
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic 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

2-[2-hydroxy-2-(2,3,4,6-tetrachlorophenyl)ethoxy]acetic acid
CID 105349698
5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid
CID 105349667
5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid
CID 107476711
5-hydroxy-3,3-dimethylheptanoic acid
CID 18717526
3,3-dimethyl-5-oxo-5-(2,4,6-trichlorophenyl)pentanoic acid
CID 105349519
5-hydroxy-3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pentanoic acid
CID 62933845
5-amino-3,3-dimethylhexanoic acid
CID 23009807
3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
CID 115485104
sodium 3,4,5-trichlorobenzoic acid
CID 155920302
5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid
CID 81473050
2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid
CID 87760242
5-(3-chlorothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 80529440

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid?
The IUPAC name of 5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid (CID 105349697) is 5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid.
What is the SMILES notation for 5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid?
The canonical SMILES for 5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid is CC(C)(CC(=O)O)CC(O)c1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid?
The InChIKey is BBHZFDLRKAMMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl4O3/c1-13(2,5-9(19)20)4-8(18)10-6(14)3-7(15)11(16)12(10)17/h3,8,18H,4-5H2,1-2H3,(H,19,20).
What are the key properties of 5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid?
5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid has a molecular weight of 360.06 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid is sourced from PubChem (CID 105349697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).