2-(3-tetradecyloxiran-2-yl)ethyl benzoate

C25H40O3 — CID 101321661

IUPAC2-(3-tetradecyloxiran-2-yl)ethyl benzoate
SMILESCCCCCCCCCCCCCCC1OC1CCOC(=O)c1ccccc1
InChIInChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(28-23)20-21-27-25(26)22-17-14-13-15-18-22/h13-15,17-18,23-24H,2-12,16,19-21H2,1H3
InChIKeyCMJSUYNMUBHEMI-UHFFFAOYSA-N
MW388.59 g/mol
LogP7.09
Rot. Bonds17

About 2-(3-tetradecyloxiran-2-yl)ethyl benzoate

2-(3-tetradecyloxiran-2-yl)ethyl benzoate (PubChem CID 101321661) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is 2-(3-tetradecyloxiran-2-yl)ethyl benzoate.

Molecular Properties

Compound Name2-(3-tetradecyloxiran-2-yl)ethyl benzoate
PubChem CID101321661
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name2-(3-tetradecyloxiran-2-yl)ethyl benzoate
SMILESCCCCCCCCCCCCCCC1OC1CCOC(=O)c1ccccc1
InChIInChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(28-23)20-21-27-25(26)22-17-14-13-15-18-22/h13-15,17-18,23-24H,2-12,16,19-21H2,1H3
InChIKeyCMJSUYNMUBHEMI-UHFFFAOYSA-N
XLogP7.09
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(3-octyloxiran-2-yl)heptyl benzoate
CID 101321651
hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
(111C)butyl benzoate
CID 11994383
3-hexylundecyl benzoate
CID 134363944
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
2-nonoxyethyl benzoate
CID 140608587

Frequently Asked Questions

What is the IUPAC name of 2-(3-tetradecyloxiran-2-yl)ethyl benzoate?
The IUPAC name of 2-(3-tetradecyloxiran-2-yl)ethyl benzoate (CID 101321661) is 2-(3-tetradecyloxiran-2-yl)ethyl benzoate.
What is the SMILES notation for 2-(3-tetradecyloxiran-2-yl)ethyl benzoate?
The canonical SMILES for 2-(3-tetradecyloxiran-2-yl)ethyl benzoate is CCCCCCCCCCCCCCC1OC1CCOC(=O)c1ccccc1.
What is the InChIKey of 2-(3-tetradecyloxiran-2-yl)ethyl benzoate?
The InChIKey is CMJSUYNMUBHEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(28-23)20-21-27-25(26)22-17-14-13-15-18-22/h13-15,17-18,23-24H,2-12,16,19-21H2,1H3.
What are the key properties of 2-(3-tetradecyloxiran-2-yl)ethyl benzoate?
2-(3-tetradecyloxiran-2-yl)ethyl benzoate has a molecular weight of 388.59 g/mol, XLogP of 7.09, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tetradecyloxiran-2-yl)ethyl benzoate is sourced from PubChem (CID 101321661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).