2-chloro-6-methyl-4-propan-2-yloxybenzoic acid

C11H13ClO3 — CID 140590140

IUPAC2-chloro-6-methyl-4-propan-2-yloxybenzoic acid
SMILESCc1cc(OC(C)C)cc(Cl)c1C(=O)O
InChIInChI=1S/C11H13ClO3/c1-6(2)15-8-4-7(3)10(11(13)14)9(12)5-8/h4-6H,1-3H3,(H,13,14)
InChIKeyOQWQCGDOYSYTJE-UHFFFAOYSA-N
MW228.67 g/mol
LogP3.13
Rot. Bonds3

About 2-chloro-6-methyl-4-propan-2-yloxybenzoic acid

2-chloro-6-methyl-4-propan-2-yloxybenzoic acid (PubChem CID 140590140) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 2-chloro-6-methyl-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name2-chloro-6-methyl-4-propan-2-yloxybenzoic acid
PubChem CID140590140
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name2-chloro-6-methyl-4-propan-2-yloxybenzoic acid
SMILESCc1cc(OC(C)C)cc(Cl)c1C(=O)O
InChIInChI=1S/C11H13ClO3/c1-6(2)15-8-4-7(3)10(11(13)14)9(12)5-8/h4-6H,1-3H3,(H,13,14)
InChIKeyOQWQCGDOYSYTJE-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-propan-2-yloxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43161494
2-hydroxy-6-methyl-4-(1-phenoxyethoxy)benzoic acid
CID 70267324
2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid
CID 171023844
2-chloro-6-methyl-4-phenylbenzoic acid
CID 140590152
2,6-dimethyl-4-(2-methylpropoxy)benzoic acid
CID 59820032
2-(2-methyl-4-propan-2-yloxyphenyl)acetic acid
CID 82264574
2-chloro-4-cyclopropyl-6-methylbenzoic acid
CID 140590142
2-chloro-6-propan-2-yloxybenzoic acid
CID 28604889
ethyl 2-chloro-4-propan-2-yloxybenzoate
CID 82551782
[3,5-di(propan-2-yloxy)phenyl]-phenylmethanone
CID 67418850
1-[2,6-dichloro-4-(difluoromethoxy)phenyl]ethanone
CID 121228158
acetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone
CID 160806718

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-4-propan-2-yloxybenzoic acid?
The IUPAC name of 2-chloro-6-methyl-4-propan-2-yloxybenzoic acid (CID 140590140) is 2-chloro-6-methyl-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 2-chloro-6-methyl-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 2-chloro-6-methyl-4-propan-2-yloxybenzoic acid is Cc1cc(OC(C)C)cc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-methyl-4-propan-2-yloxybenzoic acid?
The InChIKey is OQWQCGDOYSYTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-6(2)15-8-4-7(3)10(11(13)14)9(12)5-8/h4-6H,1-3H3,(H,13,14).
What are the key properties of 2-chloro-6-methyl-4-propan-2-yloxybenzoic acid?
2-chloro-6-methyl-4-propan-2-yloxybenzoic acid has a molecular weight of 228.67 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 140590140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).