3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid

C12H15ClO4 — CID 171894105

IUPAC3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C(O)C(O)CCCl
InChIInChI=1S/C12H15ClO4/c1-7-2-3-8(12(16)17)6-9(7)11(15)10(14)4-5-13/h2-3,6,10-11,14-15H,4-5H2,1H3,(H,16,17)
InChIKeySVUUMJKNTLPDSG-UHFFFAOYSA-N
MW258.70 g/mol
LogP1.72
Rot. Bonds5

About 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid

3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid (PubChem CID 171894105) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
PubChem CID171894105
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C(O)C(O)CCCl
InChIInChI=1S/C12H15ClO4/c1-7-2-3-8(12(16)17)6-9(7)11(15)10(14)4-5-13/h2-3,6,10-11,14-15H,4-5H2,1H3,(H,16,17)
InChIKeySVUUMJKNTLPDSG-UHFFFAOYSA-N
XLogP1.72
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid
CID 171894740
1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol
CID 171894867
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894274
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
3-(1-hydroxyethyl)-4-methylbenzoic acid
CID 83387982
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile
CID 171893855
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid
CID 171881520
2-(1,2,4-trihydroxybutyl)terephthalic acid
CID 171873150
1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone
CID 170820216
methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171894350
3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid
CID 66510614

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid?
The IUPAC name of 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid (CID 171894105) is 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1C(O)C(O)CCCl.
What is the InChIKey of 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid?
The InChIKey is SVUUMJKNTLPDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-7-2-3-8(12(16)17)6-9(7)11(15)10(14)4-5-13/h2-3,6,10-11,14-15H,4-5H2,1H3,(H,16,17).
What are the key properties of 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid?
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid has a molecular weight of 258.70 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid is sourced from PubChem (CID 171894105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).