methyl 3-pentadecyloxirene-2-carboxylate

C19H34O3 — CID 14228173

IUPACmethyl 3-pentadecyloxirene-2-carboxylate
SMILESCCCCCCCCCCCCCCCC1=C(C(=O)OC)O1
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22-17)19(20)21-2/h3-16H2,1-2H3
InChIKeyZJFQXKBSUVULID-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.88
Rot. Bonds15

About methyl 3-pentadecyloxirene-2-carboxylate

methyl 3-pentadecyloxirene-2-carboxylate (PubChem CID 14228173) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is methyl 3-pentadecyloxirene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-pentadecyloxirene-2-carboxylate
PubChem CID14228173
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Namemethyl 3-pentadecyloxirene-2-carboxylate
SMILESCCCCCCCCCCCCCCCC1=C(C(=O)OC)O1
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22-17)19(20)21-2/h3-16H2,1-2H3
InChIKeyZJFQXKBSUVULID-UHFFFAOYSA-N
XLogP5.88
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.88
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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Related Compounds

Hydroepoxyoctadecaenoic acid
CID 67517503
Methyl dihydroxyoctadecenoate
CID 85952649
Diepoxy methyl eicosadienoate
CID 129850619
3-Heptadecyloxirene-2-carboxylic acid
CID 22381026
3-(3-Pentadecyloxiren-2-yl)oxirene-2-carboxylic acid
CID 69973266
Methyl 2,3,4-triacetyloxyoctadec-2-enoate
CID 87606182
nonyl (Z)-2-acetyloxypent-2-enoate
CID 88605646
Methyl 3-pentadecanoyloxirene-2-carboxylate
CID 91262727
Octan-4-yl 3-butyloxirene-2-carboxylate
CID 140275386
Methyl 3-octadecyloxirene-2-carboxylate
CID 141343391
Methyl 3-pentyloxirene-2-carboxylate
CID 141757828
Nonyl 2-acetyloxypent-2-enoate
CID 145808833

Frequently Asked Questions

What is the IUPAC name of methyl 3-pentadecyloxirene-2-carboxylate?
The IUPAC name of methyl 3-pentadecyloxirene-2-carboxylate (CID 14228173) is methyl 3-pentadecyloxirene-2-carboxylate.
What is the SMILES notation for methyl 3-pentadecyloxirene-2-carboxylate?
The canonical SMILES for methyl 3-pentadecyloxirene-2-carboxylate is CCCCCCCCCCCCCCCC1=C(C(=O)OC)O1.
What is the InChIKey of methyl 3-pentadecyloxirene-2-carboxylate?
The InChIKey is ZJFQXKBSUVULID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22-17)19(20)21-2/h3-16H2,1-2H3.
What are the key properties of methyl 3-pentadecyloxirene-2-carboxylate?
methyl 3-pentadecyloxirene-2-carboxylate has a molecular weight of 310.48 g/mol, XLogP of 5.88, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pentadecyloxirene-2-carboxylate is sourced from PubChem (CID 14228173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).