docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid

C36H56O6 — CID 67727649

IUPACdocosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1O.O=C(O)c1ccccc1O
InChIInChI=1S/C29H50O3.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-32-29(31)27-24-21-22-25-28(27)30;8-6-4-2-1-3-5(6)7(9)10/h21-22,24-25,30H,2-20,23,26H2,1H3;1-4,8H,(H,9,10)
InChIKeyQYBQGLWVKQKAMF-UHFFFAOYSA-N
MW584.84 g/mol
LogP10.46
Rot. Bonds23

About docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid

docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid (PubChem CID 67727649) has the molecular formula C36H56O6 and a molecular weight of 584.84 g/mol. Its IUPAC name is docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid.

Molecular Properties

Compound Namedocosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
PubChem CID67727649
Molecular FormulaC36H56O6
Molecular Weight584.84 g/mol
Exact Mass584.41
IUPAC Namedocosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1O.O=C(O)c1ccccc1O
InChIInChI=1S/C29H50O3.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-32-29(31)27-24-21-22-25-28(27)30;8-6-4-2-1-3-5(6)7(9)10/h21-22,24-25,30H,2-20,23,26H2,1H3;1-4,8H,(H,9,10)
InChIKeyQYBQGLWVKQKAMF-UHFFFAOYSA-N
XLogP10.46
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.84
LogP ≤ 510.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965
sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846
2-carboxyphenolate;tetracosyl 2-hydroxybenzoate
CID 54696522
2-carboxyphenolate;hexacosyl 2-hydroxybenzoate
CID 54696520
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
hexadecyl 2-hydroxybenzoate;pyridine
CID 70399762
ethene;2-octoxycarbonylbenzoic acid
CID 157320546

Frequently Asked Questions

What is the IUPAC name of docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid?
The IUPAC name of docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid (CID 67727649) is docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid.
What is the SMILES notation for docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid?
The canonical SMILES for docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid is CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1O.O=C(O)c1ccccc1O.
What is the InChIKey of docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid?
The InChIKey is QYBQGLWVKQKAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-32-29(31)27-24-21-22-25-28(27)30;8-6-4-2-1-3-5(6)7(9)10/h21-22,24-25,30H,2-20,23,26H2,1H3;1-4,8H,(H,9,10).
What are the key properties of docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid?
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid has a molecular weight of 584.84 g/mol, XLogP of 10.46, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid is sourced from PubChem (CID 67727649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).