2,5,7,7-tetrachloro-7-(4-chlorophenyl)-4,4-dimethylheptanoic acid

C15H17Cl5O2 — CID 88718254

IUPAC2,5,7,7-tetrachloro-7-(4-chlorophenyl)-4,4-dimethylheptanoic acid
SMILESCC(C)(CC(Cl)C(=O)O)C(Cl)CC(Cl)(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C15H17Cl5O2/c1-14(2,7-11(17)13(21)22)12(18)8-15(19,20)9-3-5-10(16)6-4-9/h3-6,11-12H,7-8H2,1-2H3,(H,21,22)
InChIKeyBUKBQWOMNNBIGT-UHFFFAOYSA-N
MW406.56 g/mol
LogP6.08
Rot. Bonds7

About 2,5,7,7-tetrachloro-7-(4-chlorophenyl)-4,4-dimethylheptanoic acid

2,5,7,7-tetrachloro-7-(4-chlorophenyl)-4,4-dimethylheptanoic acid (PubChem CID 88718254) has the molecular formula C15H17Cl5O2 and a molecular weight of 406.56 g/mol. Its IUPAC name is 2,5,7,7-tetrachloro-7-(4-chlorophenyl)-4,4-dimethylheptanoic acid.

Molecular Properties

Compound Name2,5,7,7-tetrachloro-7-(4-chlorophenyl)-4,4-dimethylheptanoic acid
PubChem CID88718254
Molecular FormulaC15H17Cl5O2
Molecular Weight406.56 g/mol
Exact Mass403.97
IUPAC Name2,5,7,7-tetrachloro-7-(4-chlorophenyl)-4,4-dimethylheptanoic acid
SMILESCC(C)(CC(Cl)C(=O)O)C(Cl)CC(Cl)(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C15H17Cl5O2/c1-14(2,7-11(17)13(21)22)12(18)8-15(19,20)9-3-5-10(16)6-4-9/h3-6,11-12H,7-8H2,1-2H3,(H,21,22)
InChIKeyBUKBQWOMNNBIGT-UHFFFAOYSA-N
XLogP6.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5,7,7-tetrachloro-7-(4-methoxyphenyl)-4,4-dimethylheptanoic acid
CID 88732738
2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid
CID 90150684
3-(4-chlorophenyl)-3-hydroxy-2-methylbutanoic acid
CID 62396227
(2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid
CID 67539036
2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
CID 67571013
2-(4-chlorophenyl)-2-hydroxypropanoic acid
CID 10013044
3-(4-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoic acid
CID 62397630
1-chloro-4-(2-chlorobutan-2-yl)benzene
CID 71318161
2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590790
2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid
CID 114190066
3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-methylpropanoic acid
CID 115219650
(3R)-3-(4-chlorophenyl)-4-phenylbutan-2-one
CID 125485256

Frequently Asked Questions

What is the IUPAC name of 2,5,7,7-tetrachloro-7-(4-chlorophenyl)-4,4-dimethylheptanoic acid?
The IUPAC name of 2,5,7,7-tetrachloro-7-(4-chlorophenyl)-4,4-dimethylheptanoic acid (CID 88718254) is 2,5,7,7-tetrachloro-7-(4-chlorophenyl)-4,4-dimethylheptanoic acid.
What is the SMILES notation for 2,5,7,7-tetrachloro-7-(4-chlorophenyl)-4,4-dimethylheptanoic acid?
The canonical SMILES for 2,5,7,7-tetrachloro-7-(4-chlorophenyl)-4,4-dimethylheptanoic acid is CC(C)(CC(Cl)C(=O)O)C(Cl)CC(Cl)(Cl)c1ccc(Cl)cc1.
What is the InChIKey of 2,5,7,7-tetrachloro-7-(4-chlorophenyl)-4,4-dimethylheptanoic acid?
The InChIKey is BUKBQWOMNNBIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl5O2/c1-14(2,7-11(17)13(21)22)12(18)8-15(19,20)9-3-5-10(16)6-4-9/h3-6,11-12H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 2,5,7,7-tetrachloro-7-(4-chlorophenyl)-4,4-dimethylheptanoic acid?
2,5,7,7-tetrachloro-7-(4-chlorophenyl)-4,4-dimethylheptanoic acid has a molecular weight of 406.56 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7,7-tetrachloro-7-(4-chlorophenyl)-4,4-dimethylheptanoic acid is sourced from PubChem (CID 88718254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).