methyl 3-pentadecanoyloxirene-2-carboxylate

C19H32O4 — CID 91262727

IUPACmethyl 3-pentadecanoyloxirene-2-carboxylate
SMILESCCCCCCCCCCCCCCC(=O)C1=C(C(=O)OC)O1
InChIInChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20)17-18(23-17)19(21)22-2/h3-15H2,1-2H3
InChIKeyYJZOGNNBAIZIEH-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.06
Rot. Bonds15

About methyl 3-pentadecanoyloxirene-2-carboxylate

methyl 3-pentadecanoyloxirene-2-carboxylate (PubChem CID 91262727) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is methyl 3-pentadecanoyloxirene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-pentadecanoyloxirene-2-carboxylate
PubChem CID91262727
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namemethyl 3-pentadecanoyloxirene-2-carboxylate
SMILESCCCCCCCCCCCCCCC(=O)C1=C(C(=O)OC)O1
InChIInChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20)17-18(23-17)19(21)22-2/h3-15H2,1-2H3
InChIKeyYJZOGNNBAIZIEH-UHFFFAOYSA-N
XLogP5.06
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-pentadecyloxirene-2-carboxylate
CID 14228173
3-Pentadecanoyloxirene-2-carboxylic acid
CID 91510441
(5-Octanoyloxy-4-oxopyran-2-yl)methyl octanoate
CID 44188895
Diepoxy methyl eicosadienoate
CID 129850619
1-O-ethyl 4-O-methyl (Z)-3-hexadecyl-2-hydroxybut-2-enedioate
CID 54679373
1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate
CID 54679374
sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxoheptadec-2-en-2-olate
CID 90661191
sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxononadec-2-en-2-olate
CID 90661320
sodium 1-O-ethyl 4-O-methyl (Z)-3-hexadecyl-2-hydroxybut-2-enedioate
CID 54723282
sodium 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate
CID 54723283
O1-ethyl O4-methyl (E)-3-hexadecyl-2-hydroxy-but-2-enedioate
CID 54723372
Sodium 3-ethoxycarbonyl-1-ethynoxy-1-oxoheptadec-2-en-2-olate
CID 59915183

Frequently Asked Questions

What is the IUPAC name of methyl 3-pentadecanoyloxirene-2-carboxylate?
The IUPAC name of methyl 3-pentadecanoyloxirene-2-carboxylate (CID 91262727) is methyl 3-pentadecanoyloxirene-2-carboxylate.
What is the SMILES notation for methyl 3-pentadecanoyloxirene-2-carboxylate?
The canonical SMILES for methyl 3-pentadecanoyloxirene-2-carboxylate is CCCCCCCCCCCCCCC(=O)C1=C(C(=O)OC)O1.
What is the InChIKey of methyl 3-pentadecanoyloxirene-2-carboxylate?
The InChIKey is YJZOGNNBAIZIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20)17-18(23-17)19(21)22-2/h3-15H2,1-2H3.
What are the key properties of methyl 3-pentadecanoyloxirene-2-carboxylate?
methyl 3-pentadecanoyloxirene-2-carboxylate has a molecular weight of 324.46 g/mol, XLogP of 5.06, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pentadecanoyloxirene-2-carboxylate is sourced from PubChem (CID 91262727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).