4-chloro-2-(6-hydroxyhexoxy)benzoic acid

C13H17ClO4 — CID 104651474

IUPAC4-chloro-2-(6-hydroxyhexoxy)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1OCCCCCCO
InChIInChI=1S/C13H17ClO4/c14-10-5-6-11(13(16)17)12(9-10)18-8-4-2-1-3-7-15/h5-6,9,15H,1-4,7-8H2,(H,16,17)
InChIKeyVHKDKAOXGMNILH-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.97
Rot. Bonds8

About 4-chloro-2-(6-hydroxyhexoxy)benzoic acid

4-chloro-2-(6-hydroxyhexoxy)benzoic acid (PubChem CID 104651474) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 4-chloro-2-(6-hydroxyhexoxy)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(6-hydroxyhexoxy)benzoic acid
PubChem CID104651474
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name4-chloro-2-(6-hydroxyhexoxy)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1OCCCCCCO
InChIInChI=1S/C13H17ClO4/c14-10-5-6-11(13(16)17)12(9-10)18-8-4-2-1-3-7-15/h5-6,9,15H,1-4,7-8H2,(H,16,17)
InChIKeyVHKDKAOXGMNILH-UHFFFAOYSA-N
XLogP2.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-hept-6-enoxybenzoic acid
CID 107005942
4-bromo-2-(6-hydroxyhexoxy)benzoic acid
CID 107702160
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
3-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid
CID 107702043
2-chloro-5-(4-hydroxybutoxy)benzoic acid
CID 106500457
4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid
CID 82842018
4-chloro-2-(2,2-difluoroethoxy)benzoic acid
CID 61379224
4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61379733
4-chloro-2-(2-propoxyphenoxy)benzoic acid
CID 63082699
6-(2-bromo-4-chlorophenoxy)hexan-1-ol
CID 103801828
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(6-hydroxyhexoxy)benzoic acid?
The IUPAC name of 4-chloro-2-(6-hydroxyhexoxy)benzoic acid (CID 104651474) is 4-chloro-2-(6-hydroxyhexoxy)benzoic acid.
What is the SMILES notation for 4-chloro-2-(6-hydroxyhexoxy)benzoic acid?
The canonical SMILES for 4-chloro-2-(6-hydroxyhexoxy)benzoic acid is O=C(O)c1ccc(Cl)cc1OCCCCCCO.
What is the InChIKey of 4-chloro-2-(6-hydroxyhexoxy)benzoic acid?
The InChIKey is VHKDKAOXGMNILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c14-10-5-6-11(13(16)17)12(9-10)18-8-4-2-1-3-7-15/h5-6,9,15H,1-4,7-8H2,(H,16,17).
What are the key properties of 4-chloro-2-(6-hydroxyhexoxy)benzoic acid?
4-chloro-2-(6-hydroxyhexoxy)benzoic acid has a molecular weight of 272.73 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(6-hydroxyhexoxy)benzoic acid is sourced from PubChem (CID 104651474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).