hexyl 2-hydroxybenzoate

C13H18O3 — CID 22629

IUPAChexyl 2-hydroxybenzoate
SMILESCCCCCCOC(=O)c1ccccc1O
InChIInChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3
InChIKeyDUKPKQFHJQGTGU-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.13
Rot. Bonds6

About hexyl 2-hydroxybenzoate

hexyl 2-hydroxybenzoate (PubChem CID 22629) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is hexyl 2-hydroxybenzoate.

Molecular Properties

Compound Namehexyl 2-hydroxybenzoate
PubChem CID22629
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namehexyl 2-hydroxybenzoate
SMILESCCCCCCOC(=O)c1ccccc1O
InChIInChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3
InChIKeyDUKPKQFHJQGTGU-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

icosyl 2-hydroxybenzoate
CID 19044963
hexacosyl 2-hydroxybenzoate
CID 19044965
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965
sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
ditridecyl benzene-1,2-dicarboxylate
CID 8379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391

Frequently Asked Questions

What is the IUPAC name of hexyl 2-hydroxybenzoate?
The IUPAC name of hexyl 2-hydroxybenzoate (CID 22629) is hexyl 2-hydroxybenzoate.
What is the SMILES notation for hexyl 2-hydroxybenzoate?
The canonical SMILES for hexyl 2-hydroxybenzoate is CCCCCCOC(=O)c1ccccc1O.
What is the InChIKey of hexyl 2-hydroxybenzoate?
The InChIKey is DUKPKQFHJQGTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3.
What are the key properties of hexyl 2-hydroxybenzoate?
hexyl 2-hydroxybenzoate has a molecular weight of 222.28 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-hydroxybenzoate is sourced from PubChem (CID 22629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).