2-(3-hexoxy-2-hydroxypropoxy)benzoic acid

C16H24O5 — CID 18995

💊View drug profile → exiproben
IUPAC2-(3-hexoxy-2-hydroxypropoxy)benzoic acid
SMILESCCCCCCOCC(O)COc1ccccc1C(=O)O
InChIInChI=1S/C16H24O5/c1-2-3-4-7-10-20-11-13(17)12-21-15-9-6-5-8-14(15)16(18)19/h5-6,8-9,13,17H,2-4,7,10-12H2,1H3,(H,18,19)
InChIKeyYTPJKQPMTSNTGI-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.72
Rot. Bonds11

About 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid

2-(3-hexoxy-2-hydroxypropoxy)benzoic acid (PubChem CID 18995) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid.

Molecular Properties

Compound Name2-(3-hexoxy-2-hydroxypropoxy)benzoic acid
PubChem CID18995
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name2-(3-hexoxy-2-hydroxypropoxy)benzoic acid
SMILESCCCCCCOCC(O)COc1ccccc1C(=O)O
InChIInChI=1S/C16H24O5/c1-2-3-4-7-10-20-11-13(17)12-21-15-9-6-5-8-14(15)16(18)19/h5-6,8-9,13,17H,2-4,7,10-12H2,1H3,(H,18,19)
InChIKeyYTPJKQPMTSNTGI-UHFFFAOYSA-N
XLogP2.72
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl Salicylate
CID 4133
Aspirin
CID 2244
Benzyl Salicylate
CID 8363
Cromolyn
CID 2882
Salsalate
CID 5161
Phenyl Salicylate
CID 8361
2-Ethylhexyl salicylate
CID 8364
Ethyl Salicylate
CID 8365
5-Methoxysalicylic Acid
CID 75787
Butyl salicylate
CID 16330
Methyl 2-Methoxybenzoate
CID 61151
Isoamyl salicylate
CID 6874

Frequently Asked Questions

What is the IUPAC name of 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid?
The IUPAC name of 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid (CID 18995) is 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid.
What is the SMILES notation for 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid?
The canonical SMILES for 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid is CCCCCCOCC(O)COc1ccccc1C(=O)O.
What is the InChIKey of 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid?
The InChIKey is YTPJKQPMTSNTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-2-3-4-7-10-20-11-13(17)12-21-15-9-6-5-8-14(15)16(18)19/h5-6,8-9,13,17H,2-4,7,10-12H2,1H3,(H,18,19).
What are the key properties of 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid?
2-(3-hexoxy-2-hydroxypropoxy)benzoic acid has a molecular weight of 296.36 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid is sourced from PubChem (CID 18995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).