oxiran-2-ylmethyl 2-octyldodecanoate

C23H44O3 — CID 54142848

IUPACoxiran-2-ylmethyl 2-octyldodecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)OCC1CO1
InChIInChI=1S/C23H44O3/c1-3-5-7-9-11-12-14-16-18-21(17-15-13-10-8-6-4-2)23(24)26-20-22-19-25-22/h21-22H,3-20H2,1-2H3
InChIKeyOCHFWNPGOVRBEJ-UHFFFAOYSA-N
MW368.60 g/mol
LogP6.83
Rot. Bonds19

About oxiran-2-ylmethyl 2-octyldodecanoate

oxiran-2-ylmethyl 2-octyldodecanoate (PubChem CID 54142848) has the molecular formula C23H44O3 and a molecular weight of 368.60 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-octyldodecanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-octyldodecanoate
PubChem CID54142848
Molecular FormulaC23H44O3
Molecular Weight368.60 g/mol
Exact Mass368.33
IUPAC Nameoxiran-2-ylmethyl 2-octyldodecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)OCC1CO1
InChIInChI=1S/C23H44O3/c1-3-5-7-9-11-12-14-16-18-21(17-15-13-10-8-6-4-2)23(24)26-20-22-19-25-22/h21-22H,3-20H2,1-2H3
InChIKeyOCHFWNPGOVRBEJ-UHFFFAOYSA-N
XLogP6.83
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.60
LogP ≤ 56.83
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

sodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide
CID 158205489
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
decyl 2-hexyltetradecanoate
CID 57466026
oxiran-2-ylmethyl N-decylcarbamate
CID 102421283
4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate
CID 88974314

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2-octyldodecanoate?
The IUPAC name of oxiran-2-ylmethyl 2-octyldodecanoate (CID 54142848) is oxiran-2-ylmethyl 2-octyldodecanoate.
What is the SMILES notation for oxiran-2-ylmethyl 2-octyldodecanoate?
The canonical SMILES for oxiran-2-ylmethyl 2-octyldodecanoate is CCCCCCCCCCC(CCCCCCCC)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2-octyldodecanoate?
The InChIKey is OCHFWNPGOVRBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O3/c1-3-5-7-9-11-12-14-16-18-21(17-15-13-10-8-6-4-2)23(24)26-20-22-19-25-22/h21-22H,3-20H2,1-2H3.
What are the key properties of oxiran-2-ylmethyl 2-octyldodecanoate?
oxiran-2-ylmethyl 2-octyldodecanoate has a molecular weight of 368.60 g/mol, XLogP of 6.83, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-octyldodecanoate is sourced from PubChem (CID 54142848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).