icosyl 2-hydroxybenzoate

C27H46O3 — CID 19044963

IUPACicosyl 2-hydroxybenzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1O
InChIInChI=1S/C27H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-30-27(29)25-22-19-20-23-26(25)28/h19-20,22-23,28H,2-18,21,24H2,1H3
InChIKeyDLCYTEDPEMSRHN-UHFFFAOYSA-N
MW418.66 g/mol
LogP8.59
Rot. Bonds20

About icosyl 2-hydroxybenzoate

icosyl 2-hydroxybenzoate (PubChem CID 19044963) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is icosyl 2-hydroxybenzoate.

Molecular Properties

Compound Nameicosyl 2-hydroxybenzoate
PubChem CID19044963
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Nameicosyl 2-hydroxybenzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1O
InChIInChI=1S/C27H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-30-27(29)25-22-19-20-23-26(25)28/h19-20,22-23,28H,2-18,21,24H2,1H3
InChIKeyDLCYTEDPEMSRHN-UHFFFAOYSA-N
XLogP8.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 58.59
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

hexyl 2-hydroxybenzoate
CID 22629
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 icosyl 2-hydroxybenzoate?
The IUPAC name of icosyl 2-hydroxybenzoate (CID 19044963) is icosyl 2-hydroxybenzoate.
What is the SMILES notation for icosyl 2-hydroxybenzoate?
The canonical SMILES for icosyl 2-hydroxybenzoate is CCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1O.
What is the InChIKey of icosyl 2-hydroxybenzoate?
The InChIKey is DLCYTEDPEMSRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-30-27(29)25-22-19-20-23-26(25)28/h19-20,22-23,28H,2-18,21,24H2,1H3.
What are the key properties of icosyl 2-hydroxybenzoate?
icosyl 2-hydroxybenzoate has a molecular weight of 418.66 g/mol, XLogP of 8.59, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl 2-hydroxybenzoate is sourced from PubChem (CID 19044963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).