5-chloro-2-(2,4-dimethylpentoxy)benzoic acid

C14H19ClO3 — CID 114200018

IUPAC5-chloro-2-(2,4-dimethylpentoxy)benzoic acid
SMILESCC(C)CC(C)COc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H19ClO3/c1-9(2)6-10(3)8-18-13-5-4-11(15)7-12(13)14(16)17/h4-5,7,9-10H,6,8H2,1-3H3,(H,16,17)
InChIKeyCKISALNZQPZGQC-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.10
Rot. Bonds6

About 5-chloro-2-(2,4-dimethylpentoxy)benzoic acid

5-chloro-2-(2,4-dimethylpentoxy)benzoic acid (PubChem CID 114200018) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 5-chloro-2-(2,4-dimethylpentoxy)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(2,4-dimethylpentoxy)benzoic acid
PubChem CID114200018
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name5-chloro-2-(2,4-dimethylpentoxy)benzoic acid
SMILESCC(C)CC(C)COc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H19ClO3/c1-9(2)6-10(3)8-18-13-5-4-11(15)7-12(13)14(16)17/h4-5,7,9-10H,6,8H2,1-3H3,(H,16,17)
InChIKeyCKISALNZQPZGQC-UHFFFAOYSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-ethoxybenzoic acid;tungsten
CID 58176486
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 43216932
[4-[5-chloro-2-(2-methylpropoxy)benzoyl]piperazin-1-yl]-[5-chloro-2-(2-methylpropoxy)phenyl]methanone
CID 51059993
5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid
CID 106988297
5-chloro-2-propoxybenzoic acid;tungsten
CID 58176462
5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
CID 106721771
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
CID 61379705
5-chloro-2-[2-(2,5-dichlorophenoxy)ethoxy]benzoic acid
CID 20988301
5-iodo-2-(2-methylbutoxy)benzoic acid
CID 82995336
5-chloro-2-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 8707091

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,4-dimethylpentoxy)benzoic acid?
The IUPAC name of 5-chloro-2-(2,4-dimethylpentoxy)benzoic acid (CID 114200018) is 5-chloro-2-(2,4-dimethylpentoxy)benzoic acid.
What is the SMILES notation for 5-chloro-2-(2,4-dimethylpentoxy)benzoic acid?
The canonical SMILES for 5-chloro-2-(2,4-dimethylpentoxy)benzoic acid is CC(C)CC(C)COc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(2,4-dimethylpentoxy)benzoic acid?
The InChIKey is CKISALNZQPZGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-9(2)6-10(3)8-18-13-5-4-11(15)7-12(13)14(16)17/h4-5,7,9-10H,6,8H2,1-3H3,(H,16,17).
What are the key properties of 5-chloro-2-(2,4-dimethylpentoxy)benzoic acid?
5-chloro-2-(2,4-dimethylpentoxy)benzoic acid has a molecular weight of 270.76 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,4-dimethylpentoxy)benzoic acid is sourced from PubChem (CID 114200018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).