4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid

C12H15ClO4 — CID 171862598

IUPAC4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid
SMILESCc1cc(C(O)C(O)CCl)cc(C)c1C(=O)O
InChIInChI=1S/C12H15ClO4/c1-6-3-8(11(15)9(14)5-13)4-7(2)10(6)12(16)17/h3-4,9,11,14-15H,5H2,1-2H3,(H,16,17)
InChIKeyINFIDOBDLNLKGP-UHFFFAOYSA-N
MW258.70 g/mol
LogP1.63
Rot. Bonds4

About 4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid

4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid (PubChem CID 171862598) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid
PubChem CID171862598
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid
SMILESCc1cc(C(O)C(O)CCl)cc(C)c1C(=O)O
InChIInChI=1S/C12H15ClO4/c1-6-3-8(11(15)9(14)5-13)4-7(2)10(6)12(16)17/h3-4,9,11,14-15H,5H2,1-2H3,(H,16,17)
InChIKeyINFIDOBDLNLKGP-UHFFFAOYSA-N
XLogP1.63
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 51.63
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-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid
CID 171896155
3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid
CID 171862643
1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol
CID 171861773
4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde
CID 171861974
4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid
CID 139962404
3-chloro-1-(6-fluoro-5-methyl-3-pyridinyl)propane-1,2-diol
CID 171861738
5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 171862293
3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol
CID 171862328
3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid
CID 171863033
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895
3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol
CID 171863166
4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol
CID 171893737

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid?
The IUPAC name of 4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid (CID 171862598) is 4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid is Cc1cc(C(O)C(O)CCl)cc(C)c1C(=O)O.
What is the InChIKey of 4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid?
The InChIKey is INFIDOBDLNLKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-6-3-8(11(15)9(14)5-13)4-7(2)10(6)12(16)17/h3-4,9,11,14-15H,5H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid?
4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid has a molecular weight of 258.70 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid is sourced from PubChem (CID 171862598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).