3-(4-chloro-2-methylphenyl)pentanedioic acid

C12H13ClO4 — CID 66759290

IUPAC3-(4-chloro-2-methylphenyl)pentanedioic acid
SMILESCc1cc(Cl)ccc1C(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H13ClO4/c1-7-4-9(13)2-3-10(7)8(5-11(14)15)6-12(16)17/h2-4,8H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeySYHUKTWMYRJLDX-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.68
Rot. Bonds5

About 3-(4-chloro-2-methylphenyl)pentanedioic acid

3-(4-chloro-2-methylphenyl)pentanedioic acid (PubChem CID 66759290) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 3-(4-chloro-2-methylphenyl)pentanedioic acid.

Molecular Properties

Compound Name3-(4-chloro-2-methylphenyl)pentanedioic acid
PubChem CID66759290
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name3-(4-chloro-2-methylphenyl)pentanedioic acid
SMILESCc1cc(Cl)ccc1C(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H13ClO4/c1-7-4-9(13)2-3-10(7)8(5-11(14)15)6-12(16)17/h2-4,8H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeySYHUKTWMYRJLDX-UHFFFAOYSA-N
XLogP2.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-2-methylphenyl)-3-hydroxypropanoic acid
CID 104880183
(3R)-3-(2,4-dichlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 102173737
3-chloro-3-(5-chloro-2-methylphenyl)propanoic acid
CID 82366837
4-chloro-2-methyl-1-propan-2-ylbenzene;hydrogen peroxide
CID 175483234
4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid
CID 82617488
3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid
CID 89113323
(3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid
CID 96804173
1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-one
CID 173434642
(1R,2R)-1-amino-1-(4-chloro-2-methylphenyl)propan-2-ol
CID 130610740
4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 114859596
3-(5-chloro-2-hydroxyphenyl)butanoic acid
CID 131360559
5-(2,4-dichlorophenyl)-5-hydroxy-3-methylpentanoic acid
CID 62942590

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylphenyl)pentanedioic acid?
The IUPAC name of 3-(4-chloro-2-methylphenyl)pentanedioic acid (CID 66759290) is 3-(4-chloro-2-methylphenyl)pentanedioic acid.
What is the SMILES notation for 3-(4-chloro-2-methylphenyl)pentanedioic acid?
The canonical SMILES for 3-(4-chloro-2-methylphenyl)pentanedioic acid is Cc1cc(Cl)ccc1C(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-(4-chloro-2-methylphenyl)pentanedioic acid?
The InChIKey is SYHUKTWMYRJLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-7-4-9(13)2-3-10(7)8(5-11(14)15)6-12(16)17/h2-4,8H,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(4-chloro-2-methylphenyl)pentanedioic acid?
3-(4-chloro-2-methylphenyl)pentanedioic acid has a molecular weight of 256.68 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylphenyl)pentanedioic acid is sourced from PubChem (CID 66759290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).