methyl 3-octadecyloxirene-2-carboxylate

C22H40O3 — CID 141343391

IUPACmethyl 3-octadecyloxirene-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCC1=C(C(=O)OC)O1
InChIInChI=1S/C22H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(25-20)22(23)24-2/h3-19H2,1-2H3
InChIKeyJCCGXKGNGOCLKT-UHFFFAOYSA-N
MW352.56 g/mol
LogP7.05
Rot. Bonds18

About methyl 3-octadecyloxirene-2-carboxylate

methyl 3-octadecyloxirene-2-carboxylate (PubChem CID 141343391) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is methyl 3-octadecyloxirene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-octadecyloxirene-2-carboxylate
PubChem CID141343391
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Namemethyl 3-octadecyloxirene-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCC1=C(C(=O)OC)O1
InChIInChI=1S/C22H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(25-20)22(23)24-2/h3-19H2,1-2H3
InChIKeyJCCGXKGNGOCLKT-UHFFFAOYSA-N
XLogP7.05
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-octadecyloxirene-2-carboxylate?
The IUPAC name of methyl 3-octadecyloxirene-2-carboxylate (CID 141343391) is methyl 3-octadecyloxirene-2-carboxylate.
What is the SMILES notation for methyl 3-octadecyloxirene-2-carboxylate?
The canonical SMILES for methyl 3-octadecyloxirene-2-carboxylate is CCCCCCCCCCCCCCCCCCC1=C(C(=O)OC)O1.
What is the InChIKey of methyl 3-octadecyloxirene-2-carboxylate?
The InChIKey is JCCGXKGNGOCLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(25-20)22(23)24-2/h3-19H2,1-2H3.
What are the key properties of methyl 3-octadecyloxirene-2-carboxylate?
methyl 3-octadecyloxirene-2-carboxylate has a molecular weight of 352.56 g/mol, XLogP of 7.05, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-octadecyloxirene-2-carboxylate is sourced from PubChem (CID 141343391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).