2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid

C12H15ClO3 — CID 90229551

IUPAC2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid
SMILESCC(C)(O)CCc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H15ClO3/c1-12(2,16)6-5-8-3-4-10(13)9(7-8)11(14)15/h3-4,7,16H,5-6H2,1-2H3,(H,14,15)
InChIKeyJKAQPNHPTXGVQN-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.74
Rot. Bonds4

About 2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid

2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid (PubChem CID 90229551) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid
PubChem CID90229551
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid
SMILESCC(C)(O)CCc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H15ClO3/c1-12(2,16)6-5-8-3-4-10(13)9(7-8)11(14)15/h3-4,7,16H,5-6H2,1-2H3,(H,14,15)
InChIKeyJKAQPNHPTXGVQN-UHFFFAOYSA-N
XLogP2.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-chloro-4-fluorophenyl)-2-methylbutan-2-ol
CID 82471704
2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
CID 79354760
2-[[4-(3-hydroxy-3-methylbutyl)phenyl]carbamoyl]benzoic acid
CID 85471935
4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid
CID 117108398
2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid
CID 117221683
2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid
CID 117221957
2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid
CID 117115063
2-chloro-5-(phenoxymethyl)benzoic acid
CID 117221772
2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
CID 79356123
4-(2,3-dihydro-1H-isoindol-5-yl)-2-methylbutan-2-ol
CID 105457920
2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid
CID 66877875
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid?
The IUPAC name of 2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid (CID 90229551) is 2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid?
The canonical SMILES for 2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid is CC(C)(O)CCc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid?
The InChIKey is JKAQPNHPTXGVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-12(2,16)6-5-8-3-4-10(13)9(7-8)11(14)15/h3-4,7,16H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid?
2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid has a molecular weight of 242.70 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid is sourced from PubChem (CID 90229551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).