5-chloro-2-(3,3-dimethylbutoxy)benzoic acid

C13H17ClO3 — CID 61379705

IUPAC5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
SMILESCC(C)(C)CCOc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H17ClO3/c1-13(2,3)6-7-17-11-5-4-9(14)8-10(11)12(15)16/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeySSUKCFFNDXHWNJ-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.85
Rot. Bonds4

About 5-chloro-2-(3,3-dimethylbutoxy)benzoic acid

5-chloro-2-(3,3-dimethylbutoxy)benzoic acid (PubChem CID 61379705) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 5-chloro-2-(3,3-dimethylbutoxy)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
PubChem CID61379705
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
SMILESCC(C)(C)CCOc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H17ClO3/c1-13(2,3)6-7-17-11-5-4-9(14)8-10(11)12(15)16/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeySSUKCFFNDXHWNJ-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid
CID 66225523
5-chloro-2-propoxybenzoic acid;tungsten
CID 58176462
5-chloro-2-[2-(2,5-dichlorophenoxy)ethoxy]benzoic acid
CID 20988301
2-(2-acetamidoethoxy)-5-chlorobenzoic acid
CID 60676519
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
2-(3-acetamidopropoxy)-5-chlorobenzoic acid
CID 67057090
2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid
CID 107540754
5-chloro-2-[2-(3-chlorophenoxy)ethoxy]benzoic acid
CID 60651656
5-chloro-2-ethoxybenzoic acid;tungsten
CID 58176486
5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid
CID 67057095
5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid
CID 20988227

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,3-dimethylbutoxy)benzoic acid?
The IUPAC name of 5-chloro-2-(3,3-dimethylbutoxy)benzoic acid (CID 61379705) is 5-chloro-2-(3,3-dimethylbutoxy)benzoic acid.
What is the SMILES notation for 5-chloro-2-(3,3-dimethylbutoxy)benzoic acid?
The canonical SMILES for 5-chloro-2-(3,3-dimethylbutoxy)benzoic acid is CC(C)(C)CCOc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(3,3-dimethylbutoxy)benzoic acid?
The InChIKey is SSUKCFFNDXHWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-13(2,3)6-7-17-11-5-4-9(14)8-10(11)12(15)16/h4-5,8H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 5-chloro-2-(3,3-dimethylbutoxy)benzoic acid?
5-chloro-2-(3,3-dimethylbutoxy)benzoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,3-dimethylbutoxy)benzoic acid is sourced from PubChem (CID 61379705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).