icosyl 4-methoxybenzoate

C28H48O3 — CID 71438594

IUPACicosyl 4-methoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H48O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-31-28(29)26-21-23-27(30-2)24-22-26/h21-24H,3-20,25H2,1-2H3
InChIKeySXLHWJSGHRIOQQ-UHFFFAOYSA-N
MW432.69 g/mol
LogP8.89
Rot. Bonds21

About icosyl 4-methoxybenzoate

icosyl 4-methoxybenzoate (PubChem CID 71438594) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is icosyl 4-methoxybenzoate.

Molecular Properties

Compound Nameicosyl 4-methoxybenzoate
PubChem CID71438594
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Nameicosyl 4-methoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H48O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-31-28(29)26-21-23-27(30-2)24-22-26/h21-24H,3-20,25H2,1-2H3
InChIKeySXLHWJSGHRIOQQ-UHFFFAOYSA-N
XLogP8.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
5-bromopentyl 4-methoxybenzoate
CID 164687331
bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate
CID 102179326
decyl 4-methoxybenzenecarboperoxoate
CID 173266038
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
2-methoxyethyl 4-decoxybenzoate
CID 54021370
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740458
tetradecyl 4-aminobenzoate
CID 66970570
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354

Frequently Asked Questions

What is the IUPAC name of icosyl 4-methoxybenzoate?
The IUPAC name of icosyl 4-methoxybenzoate (CID 71438594) is icosyl 4-methoxybenzoate.
What is the SMILES notation for icosyl 4-methoxybenzoate?
The canonical SMILES for icosyl 4-methoxybenzoate is CCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(OC)cc1.
What is the InChIKey of icosyl 4-methoxybenzoate?
The InChIKey is SXLHWJSGHRIOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-31-28(29)26-21-23-27(30-2)24-22-26/h21-24H,3-20,25H2,1-2H3.
What are the key properties of icosyl 4-methoxybenzoate?
icosyl 4-methoxybenzoate has a molecular weight of 432.69 g/mol, XLogP of 8.89, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl 4-methoxybenzoate is sourced from PubChem (CID 71438594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).