3-chloro-2-(2-methylpentoxy)benzoic acid

C13H17ClO3 — CID 112612032

IUPAC3-chloro-2-(2-methylpentoxy)benzoic acid
SMILESCCCC(C)COc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C13H17ClO3/c1-3-5-9(2)8-17-12-10(13(15)16)6-4-7-11(12)14/h4,6-7,9H,3,5,8H2,1-2H3,(H,15,16)
InChIKeyCALPONBRUPXSQL-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.85
Rot. Bonds6

About 3-chloro-2-(2-methylpentoxy)benzoic acid

3-chloro-2-(2-methylpentoxy)benzoic acid (PubChem CID 112612032) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-chloro-2-(2-methylpentoxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(2-methylpentoxy)benzoic acid
PubChem CID112612032
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name3-chloro-2-(2-methylpentoxy)benzoic acid
SMILESCCCC(C)COc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C13H17ClO3/c1-3-5-9(2)8-17-12-10(13(15)16)6-4-7-11(12)14/h4,6-7,9H,3,5,8H2,1-2H3,(H,15,16)
InChIKeyCALPONBRUPXSQL-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

3-chloro-2-heptoxybenzoic acid
CID 112611877
3-chloro-2-pentan-3-yloxybenzoic acid
CID 112612073
3-chloro-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
CID 115955910
2-(1-amino-1-oxopropan-2-yl)oxy-3-chlorobenzoic acid
CID 112612004
2-(2-methylpentoxy)quinoline-4-carboxylic acid
CID 103283216
3-chloro-2-[(4-methylphenyl)methoxy]benzoic acid
CID 112612027
1-[2-(2-methylpentoxy)phenyl]ethanone
CID 62266405
3-chloro-2-[(2-methylphenyl)methoxy]benzoic acid
CID 112612002
3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid
CID 62265882
3-chloro-2-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 114930306
3-ethoxy-2-pentan-2-yloxybenzoic acid
CID 107890294
1-[1-(2-methylpentoxy)naphthalen-2-yl]ethanone
CID 63530568

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-methylpentoxy)benzoic acid?
The IUPAC name of 3-chloro-2-(2-methylpentoxy)benzoic acid (CID 112612032) is 3-chloro-2-(2-methylpentoxy)benzoic acid.
What is the SMILES notation for 3-chloro-2-(2-methylpentoxy)benzoic acid?
The canonical SMILES for 3-chloro-2-(2-methylpentoxy)benzoic acid is CCCC(C)COc1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-(2-methylpentoxy)benzoic acid?
The InChIKey is CALPONBRUPXSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-3-5-9(2)8-17-12-10(13(15)16)6-4-7-11(12)14/h4,6-7,9H,3,5,8H2,1-2H3,(H,15,16).
What are the key properties of 3-chloro-2-(2-methylpentoxy)benzoic acid?
3-chloro-2-(2-methylpentoxy)benzoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-methylpentoxy)benzoic acid is sourced from PubChem (CID 112612032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).