5-hexoxy-2-hydroxybenzoic acid

C13H18O4 — CID 19036724

IUPAC5-hexoxy-2-hydroxybenzoic acid
SMILESCCCCCCOc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H18O4/c1-2-3-4-5-8-17-10-6-7-12(14)11(9-10)13(15)16/h6-7,9,14H,2-5,8H2,1H3,(H,15,16)
InChIKeyBRKYSFVDMLJCIA-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.05
Rot. Bonds7

About 5-hexoxy-2-hydroxybenzoic acid

5-hexoxy-2-hydroxybenzoic acid (PubChem CID 19036724) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 5-hexoxy-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-hexoxy-2-hydroxybenzoic acid
PubChem CID19036724
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name5-hexoxy-2-hydroxybenzoic acid
SMILESCCCCCCOc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H18O4/c1-2-3-4-5-8-17-10-6-7-12(14)11(9-10)13(15)16/h6-7,9,14H,2-5,8H2,1H3,(H,15,16)
InChIKeyBRKYSFVDMLJCIA-UHFFFAOYSA-N
XLogP3.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.05
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

5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione
CID 11757389
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
2-amino-5-heptoxybenzoic acid
CID 54888058
2,5-didodecoxybenzoic acid
CID 168826367
5-hexoxy-2-methylbenzoic acid;hydrochloride
CID 129135578
2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid
CID 167443077
4-decoxy-2-hexoxybenzoic acid
CID 141156533
2-iodyl-5-octoxybenzoic acid
CID 3828881
5-hexadecoxy-2-hydroxy-N'-(2-hydroxybenzoyl)benzohydrazide
CID 20557169
7-butoxy-3-hydroxynaphthalene-2-carboxylic acid
CID 20559604
4-hexoxybenzene-1,2-diol
CID 23459322

Frequently Asked Questions

What is the IUPAC name of 5-hexoxy-2-hydroxybenzoic acid?
The IUPAC name of 5-hexoxy-2-hydroxybenzoic acid (CID 19036724) is 5-hexoxy-2-hydroxybenzoic acid.
What is the SMILES notation for 5-hexoxy-2-hydroxybenzoic acid?
The canonical SMILES for 5-hexoxy-2-hydroxybenzoic acid is CCCCCCOc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-hexoxy-2-hydroxybenzoic acid?
The InChIKey is BRKYSFVDMLJCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-3-4-5-8-17-10-6-7-12(14)11(9-10)13(15)16/h6-7,9,14H,2-5,8H2,1H3,(H,15,16).
What are the key properties of 5-hexoxy-2-hydroxybenzoic acid?
5-hexoxy-2-hydroxybenzoic acid has a molecular weight of 238.28 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexoxy-2-hydroxybenzoic acid is sourced from PubChem (CID 19036724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).