benzyl 3-(3-tridecyloxiran-2-yl)propanoate

C25H40O3 — CID 101301212

IUPACbenzyl 3-(3-tridecyloxiran-2-yl)propanoate
SMILESCCCCCCCCCCCCCC1OC1CCC(=O)OCc1ccccc1
InChIInChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-24(28-23)19-20-25(26)27-21-22-16-13-12-14-17-22/h12-14,16-17,23-24H,2-11,15,18-21H2,1H3
InChIKeyJABIVZGARLZJCI-UHFFFAOYSA-N
MW388.59 g/mol
LogP6.98
Rot. Bonds17

About benzyl 3-(3-tridecyloxiran-2-yl)propanoate

benzyl 3-(3-tridecyloxiran-2-yl)propanoate (PubChem CID 101301212) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is benzyl 3-(3-tridecyloxiran-2-yl)propanoate.

Molecular Properties

Compound Namebenzyl 3-(3-tridecyloxiran-2-yl)propanoate
PubChem CID101301212
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Namebenzyl 3-(3-tridecyloxiran-2-yl)propanoate
SMILESCCCCCCCCCCCCCC1OC1CCC(=O)OCc1ccccc1
InChIInChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-24(28-23)19-20-25(26)27-21-22-16-13-12-14-17-22/h12-14,16-17,23-24H,2-11,15,18-21H2,1H3
InChIKeyJABIVZGARLZJCI-UHFFFAOYSA-N
XLogP6.98
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 ≤ 56.98
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

benzyl heptadecanoate
CID 522569
benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate
CID 134301769
2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate
CID 101288777
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl 4-propan-2-yloctadecanoate
CID 174779566
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
7-(3-octyloxiran-2-yl)heptyl benzoate
CID 101321651
2-(3-tetradecyloxiran-2-yl)ethyl benzoate
CID 101321661
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
benzyl 2-oxodecanoate
CID 18370296

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-tridecyloxiran-2-yl)propanoate?
The IUPAC name of benzyl 3-(3-tridecyloxiran-2-yl)propanoate (CID 101301212) is benzyl 3-(3-tridecyloxiran-2-yl)propanoate.
What is the SMILES notation for benzyl 3-(3-tridecyloxiran-2-yl)propanoate?
The canonical SMILES for benzyl 3-(3-tridecyloxiran-2-yl)propanoate is CCCCCCCCCCCCCC1OC1CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(3-tridecyloxiran-2-yl)propanoate?
The InChIKey is JABIVZGARLZJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-24(28-23)19-20-25(26)27-21-22-16-13-12-14-17-22/h12-14,16-17,23-24H,2-11,15,18-21H2,1H3.
What are the key properties of benzyl 3-(3-tridecyloxiran-2-yl)propanoate?
benzyl 3-(3-tridecyloxiran-2-yl)propanoate has a molecular weight of 388.59 g/mol, XLogP of 6.98, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-tridecyloxiran-2-yl)propanoate is sourced from PubChem (CID 101301212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).