1-phenylethyl tetracosanoate

C32H56O2 — CID 163192341

IUPAC1-phenylethyl tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C32H56O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32(33)34-30(2)31-27-24-23-25-28-31/h23-25,27-28,30H,3-22,26,29H2,1-2H3
InChIKeyXWJYCVWEZWVPEA-UHFFFAOYSA-N
MW472.80 g/mol
LogP10.89
Rot. Bonds24

About 1-phenylethyl tetracosanoate

1-phenylethyl tetracosanoate (PubChem CID 163192341) has the molecular formula C32H56O2 and a molecular weight of 472.80 g/mol. Its IUPAC name is 1-phenylethyl tetracosanoate.

Molecular Properties

Compound Name1-phenylethyl tetracosanoate
PubChem CID163192341
Molecular FormulaC32H56O2
Molecular Weight472.80 g/mol
Exact Mass472.43
IUPAC Name1-phenylethyl tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C32H56O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32(33)34-30(2)31-27-24-23-25-28-31/h23-25,27-28,30H,3-22,26,29H2,1-2H3
InChIKeyXWJYCVWEZWVPEA-UHFFFAOYSA-N
XLogP10.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-phenylethyl tetracosanoate 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 tetracosanoate?
The IUPAC name of 1-phenylethyl tetracosanoate (CID 163192341) is 1-phenylethyl tetracosanoate.
What is the SMILES notation for 1-phenylethyl tetracosanoate?
The canonical SMILES for 1-phenylethyl tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl tetracosanoate?
The InChIKey is XWJYCVWEZWVPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32(33)34-30(2)31-27-24-23-25-28-31/h23-25,27-28,30H,3-22,26,29H2,1-2H3.
What are the key properties of 1-phenylethyl tetracosanoate?
1-phenylethyl tetracosanoate has a molecular weight of 472.80 g/mol, XLogP of 10.89, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl tetracosanoate is sourced from PubChem (CID 163192341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).