2-(4-chlorophenyl)-2-methylpentanedioic acid

C12H13ClO4 — CID 117050161

IUPAC2-(4-chlorophenyl)-2-methylpentanedioic acid
SMILESCC(CCC(=O)O)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO4/c1-12(11(16)17,7-6-10(14)15)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyKTXFYPMYHPVZSY-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.55
Rot. Bonds5

About 2-(4-chlorophenyl)-2-methylpentanedioic acid

2-(4-chlorophenyl)-2-methylpentanedioic acid (PubChem CID 117050161) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-methylpentanedioic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-methylpentanedioic acid
PubChem CID117050161
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Name2-(4-chlorophenyl)-2-methylpentanedioic acid
SMILESCC(CCC(=O)O)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO4/c1-12(11(16)17,7-6-10(14)15)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyKTXFYPMYHPVZSY-UHFFFAOYSA-N
XLogP2.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid
CID 117049620
4-(4-chlorophenyl)-4-hydroxyhexanoic acid
CID 66323409
5-(4-chlorophenyl)-5-phenylhexanoic acid
CID 70553770
2-(2,5-difluorophenyl)-2-methylpentanedioic acid
CID 117050123
4-amino-2-(4-hydroxyphenyl)-2-methylbutanoic acid
CID 117049848
2-(4-chlorophenyl)-2-hydroxypropanoic acid
CID 10013044
2-(2,4-difluorophenyl)-2-methylpentanedioic acid
CID 117050132
2-(3-cyanophenyl)-2-methylpentanedioic acid
CID 117050144
5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate
CID 67338177
3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid
CID 119233245
2-[4-(4-chlorophenyl)phenyl]-2-methylpropanoic acid
CID 82039106
6-amino-4-(4-chlorophenyl)-2,4-dimethylhexan-3-one
CID 59670752

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-methylpentanedioic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-methylpentanedioic acid (CID 117050161) is 2-(4-chlorophenyl)-2-methylpentanedioic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-methylpentanedioic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-methylpentanedioic acid is CC(CCC(=O)O)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-methylpentanedioic acid?
The InChIKey is KTXFYPMYHPVZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-12(11(16)17,7-6-10(14)15)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(4-chlorophenyl)-2-methylpentanedioic acid?
2-(4-chlorophenyl)-2-methylpentanedioic acid has a molecular weight of 256.69 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-methylpentanedioic acid is sourced from PubChem (CID 117050161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).