methyl 3-nona-3,7-dienoyloxirane-2-carboxylate

C13H18O4 — CID 76649280

IUPACmethyl 3-nona-3,7-dienoyloxirane-2-carboxylate
SMILESCC=CCCC=CCC(=O)C1OC1C(=O)OC
InChIInChI=1S/C13H18O4/c1-3-4-5-6-7-8-9-10(14)11-12(17-11)13(15)16-2/h3-4,7-8,11-12H,5-6,9H2,1-2H3
InChIKeyKEUMXHCRRNVLJC-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.80
Rot. Bonds7

About methyl 3-nona-3,7-dienoyloxirane-2-carboxylate

methyl 3-nona-3,7-dienoyloxirane-2-carboxylate (PubChem CID 76649280) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 3-nona-3,7-dienoyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-nona-3,7-dienoyloxirane-2-carboxylate
PubChem CID76649280
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 3-nona-3,7-dienoyloxirane-2-carboxylate
SMILESCC=CCCC=CCC(=O)C1OC1C(=O)OC
InChIInChI=1S/C13H18O4/c1-3-4-5-6-7-8-9-10(14)11-12(17-11)13(15)16-2/h3-4,7-8,11-12H,5-6,9H2,1-2H3
InChIKeyKEUMXHCRRNVLJC-UHFFFAOYSA-N
XLogP1.80
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-nona-3,7-dienoyloxirane-2-carboxylate?
The IUPAC name of methyl 3-nona-3,7-dienoyloxirane-2-carboxylate (CID 76649280) is methyl 3-nona-3,7-dienoyloxirane-2-carboxylate.
What is the SMILES notation for methyl 3-nona-3,7-dienoyloxirane-2-carboxylate?
The canonical SMILES for methyl 3-nona-3,7-dienoyloxirane-2-carboxylate is CC=CCCC=CCC(=O)C1OC1C(=O)OC.
What is the InChIKey of methyl 3-nona-3,7-dienoyloxirane-2-carboxylate?
The InChIKey is KEUMXHCRRNVLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-4-5-6-7-8-9-10(14)11-12(17-11)13(15)16-2/h3-4,7-8,11-12H,5-6,9H2,1-2H3.
What are the key properties of methyl 3-nona-3,7-dienoyloxirane-2-carboxylate?
methyl 3-nona-3,7-dienoyloxirane-2-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nona-3,7-dienoyloxirane-2-carboxylate is sourced from PubChem (CID 76649280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).