methyl 3-[(E)-8-oxooct-1-enyl]oxirene-2-carboxylate

C12H16O4 — CID 121003402

IUPACmethyl 3-[(E)-8-oxooct-1-enyl]oxirene-2-carboxylate
SMILESCOC(=O)C1=C(/C=C/CCCCCC=O)O1
InChIInChI=1S/C12H16O4/c1-15-12(14)11-10(16-11)8-6-4-2-3-5-7-9-13/h6,8-9H,2-5,7H2,1H3/b8-6+
InChIKeyYOGGHTKHJJRJSM-SOFGYWHQSA-N
MW224.26 g/mol
LogP2.11
Rot. Bonds8

About methyl 3-[(E)-8-oxooct-1-enyl]oxirene-2-carboxylate

methyl 3-[(E)-8-oxooct-1-enyl]oxirene-2-carboxylate (PubChem CID 121003402) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 3-[(E)-8-oxooct-1-enyl]oxirene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-8-oxooct-1-enyl]oxirene-2-carboxylate
PubChem CID121003402
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 3-[(E)-8-oxooct-1-enyl]oxirene-2-carboxylate
SMILESCOC(=O)C1=C(/C=C/CCCCCC=O)O1
InChIInChI=1S/C12H16O4/c1-15-12(14)11-10(16-11)8-6-4-2-3-5-7-9-13/h6,8-9H,2-5,7H2,1H3/b8-6+
InChIKeyYOGGHTKHJJRJSM-SOFGYWHQSA-N
XLogP2.11
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Crotonaldehyde.ethyl sorbate.(e,e)-2,4-hexadienal
CID 155804029
methyl (2E,4E,6E,8E,10E)-2,3-diacetyloxy-12-oxoicosa-2,4,6,8,10-pentaenoate
CID 20847576

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-8-oxooct-1-enyl]oxirene-2-carboxylate?
The IUPAC name of methyl 3-[(E)-8-oxooct-1-enyl]oxirene-2-carboxylate (CID 121003402) is methyl 3-[(E)-8-oxooct-1-enyl]oxirene-2-carboxylate.
What is the SMILES notation for methyl 3-[(E)-8-oxooct-1-enyl]oxirene-2-carboxylate?
The canonical SMILES for methyl 3-[(E)-8-oxooct-1-enyl]oxirene-2-carboxylate is COC(=O)C1=C(/C=C/CCCCCC=O)O1.
What is the InChIKey of methyl 3-[(E)-8-oxooct-1-enyl]oxirene-2-carboxylate?
The InChIKey is YOGGHTKHJJRJSM-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-12(14)11-10(16-11)8-6-4-2-3-5-7-9-13/h6,8-9H,2-5,7H2,1H3/b8-6+.
What are the key properties of methyl 3-[(E)-8-oxooct-1-enyl]oxirene-2-carboxylate?
methyl 3-[(E)-8-oxooct-1-enyl]oxirene-2-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-8-oxooct-1-enyl]oxirene-2-carboxylate is sourced from PubChem (CID 121003402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).