methyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate

C12H18O6 — CID 12827974

IUPACmethyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate
SMILESCOC(=O)CC(=O)CCC/C=C/COC(=O)OC
InChIInChI=1S/C12H18O6/c1-16-11(14)9-10(13)7-5-3-4-6-8-18-12(15)17-2/h4,6H,3,5,7-9H2,1-2H3/b6-4+
InChIKeyNECIBHXUNFWAFY-GQCTYLIASA-N
MW258.27 g/mol
LogP1.63
Rot. Bonds8

About methyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate

methyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate (PubChem CID 12827974) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is methyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate.

Molecular Properties

Compound Namemethyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate
PubChem CID12827974
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namemethyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate
SMILESCOC(=O)CC(=O)CCC/C=C/COC(=O)OC
InChIInChI=1S/C12H18O6/c1-16-11(14)9-10(13)7-5-3-4-6-8-18-12(15)17-2/h4,6H,3,5,7-9H2,1-2H3/b6-4+
InChIKeyNECIBHXUNFWAFY-GQCTYLIASA-N
XLogP1.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate?
The IUPAC name of methyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate (CID 12827974) is methyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate.
What is the SMILES notation for methyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate?
The canonical SMILES for methyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate is COC(=O)CC(=O)CCC/C=C/COC(=O)OC.
What is the InChIKey of methyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate?
The InChIKey is NECIBHXUNFWAFY-GQCTYLIASA-N. The full InChI is InChI=1S/C12H18O6/c1-16-11(14)9-10(13)7-5-3-4-6-8-18-12(15)17-2/h4,6H,3,5,7-9H2,1-2H3/b6-4+.
What are the key properties of methyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate?
methyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate has a molecular weight of 258.27 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate is sourced from PubChem (CID 12827974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).