1-phenylethyl octacosanoate

C36H64O2 — CID 163192239

IUPAC1-phenylethyl octacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C36H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-33-36(37)38-34(2)35-31-28-27-29-32-35/h27-29,31-32,34H,3-26,30,33H2,1-2H3
InChIKeyBCJBBVWQWBRADK-UHFFFAOYSA-N
MW528.91 g/mol
LogP12.45
Rot. Bonds28

About 1-phenylethyl octacosanoate

1-phenylethyl octacosanoate (PubChem CID 163192239) has the molecular formula C36H64O2 and a molecular weight of 528.91 g/mol. Its IUPAC name is 1-phenylethyl octacosanoate.

Molecular Properties

Compound Name1-phenylethyl octacosanoate
PubChem CID163192239
Molecular FormulaC36H64O2
Molecular Weight528.91 g/mol
Exact Mass528.49
IUPAC Name1-phenylethyl octacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C36H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-33-36(37)38-34(2)35-31-28-27-29-32-35/h27-29,31-32,34H,3-26,30,33H2,1-2H3
InChIKeyBCJBBVWQWBRADK-UHFFFAOYSA-N
XLogP12.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.91
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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 octacosanoate?
The IUPAC name of 1-phenylethyl octacosanoate (CID 163192239) is 1-phenylethyl octacosanoate.
What is the SMILES notation for 1-phenylethyl octacosanoate?
The canonical SMILES for 1-phenylethyl octacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl octacosanoate?
The InChIKey is BCJBBVWQWBRADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-33-36(37)38-34(2)35-31-28-27-29-32-35/h27-29,31-32,34H,3-26,30,33H2,1-2H3.
What are the key properties of 1-phenylethyl octacosanoate?
1-phenylethyl octacosanoate has a molecular weight of 528.91 g/mol, XLogP of 12.45, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl octacosanoate is sourced from PubChem (CID 163192239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).