1-phenylethyl hexacosanoate

C34H60O2 — CID 163192396

IUPAC1-phenylethyl hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C34H60O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-34(35)36-32(2)33-29-26-25-27-30-33/h25-27,29-30,32H,3-24,28,31H2,1-2H3
InChIKeyGJUFKZAZGRAISI-UHFFFAOYSA-N
MW500.85 g/mol
LogP11.67
Rot. Bonds26

About 1-phenylethyl hexacosanoate

1-phenylethyl hexacosanoate (PubChem CID 163192396) has the molecular formula C34H60O2 and a molecular weight of 500.85 g/mol. Its IUPAC name is 1-phenylethyl hexacosanoate.

Molecular Properties

Compound Name1-phenylethyl hexacosanoate
PubChem CID163192396
Molecular FormulaC34H60O2
Molecular Weight500.85 g/mol
Exact Mass500.46
IUPAC Name1-phenylethyl hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C34H60O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-34(35)36-32(2)33-29-26-25-27-30-33/h25-27,29-30,32H,3-24,28,31H2,1-2H3
InChIKeyGJUFKZAZGRAISI-UHFFFAOYSA-N
XLogP11.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.85
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-phenylethyl hexacosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl acetate
CID 8785
Butyl Benzoate
CID 8698
Hexyl benzoate
CID 23235
Di-(2-ethylhexyl) terephthalate
CID 22932
Allyl phenylacetate
CID 15717
Ethyl 3-phenylglycidate
CID 8469
Propyl Benzoate
CID 16846
Phenethyl hexanoate
CID 61384
3-Hexenyl benzoate, (3Z)-
CID 5367706
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165
Benzyl phenylacetate
CID 60999

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl hexacosanoate?
The IUPAC name of 1-phenylethyl hexacosanoate (CID 163192396) is 1-phenylethyl hexacosanoate.
What is the SMILES notation for 1-phenylethyl hexacosanoate?
The canonical SMILES for 1-phenylethyl hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl hexacosanoate?
The InChIKey is GJUFKZAZGRAISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-34(35)36-32(2)33-29-26-25-27-30-33/h25-27,29-30,32H,3-24,28,31H2,1-2H3.
What are the key properties of 1-phenylethyl hexacosanoate?
1-phenylethyl hexacosanoate has a molecular weight of 500.85 g/mol, XLogP of 11.67, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl hexacosanoate is sourced from PubChem (CID 163192396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).