1-phenylethyl triacontanoate

C38H68O2 — CID 163195748

IUPAC1-phenylethyl triacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C38H68O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-35-38(39)40-36(2)37-33-30-29-31-34-37/h29-31,33-34,36H,3-28,32,35H2,1-2H3
InChIKeyRUHSIZVSMSCTOM-UHFFFAOYSA-N
MW556.96 g/mol
LogP13.23
Rot. Bonds30

About 1-phenylethyl triacontanoate

1-phenylethyl triacontanoate (PubChem CID 163195748) has the molecular formula C38H68O2 and a molecular weight of 556.96 g/mol. Its IUPAC name is 1-phenylethyl triacontanoate.

Molecular Properties

Compound Name1-phenylethyl triacontanoate
PubChem CID163195748
Molecular FormulaC38H68O2
Molecular Weight556.96 g/mol
Exact Mass556.52
IUPAC Name1-phenylethyl triacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C38H68O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-35-38(39)40-36(2)37-33-30-29-31-34-37/h29-31,33-34,36H,3-28,32,35H2,1-2H3
InChIKeyRUHSIZVSMSCTOM-UHFFFAOYSA-N
XLogP13.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.96
LogP ≤ 513.23
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 triacontanoate?
The IUPAC name of 1-phenylethyl triacontanoate (CID 163195748) is 1-phenylethyl triacontanoate.
What is the SMILES notation for 1-phenylethyl triacontanoate?
The canonical SMILES for 1-phenylethyl triacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl triacontanoate?
The InChIKey is RUHSIZVSMSCTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-35-38(39)40-36(2)37-33-30-29-31-34-37/h29-31,33-34,36H,3-28,32,35H2,1-2H3.
What are the key properties of 1-phenylethyl triacontanoate?
1-phenylethyl triacontanoate has a molecular weight of 556.96 g/mol, XLogP of 13.23, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl triacontanoate is sourced from PubChem (CID 163195748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).