methyl (E)-9-oxonon-2-enoate

C10H16O3 — CID 12655079

IUPACmethyl (E)-9-oxonon-2-enoate
SMILESCOC(=O)/C=C/CCCCCC=O
InChIInChI=1S/C10H16O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h6,8-9H,2-5,7H2,1H3/b8-6+
InChIKeyYILVPIWSAFXNGQ-SOFGYWHQSA-N
MW184.24 g/mol
LogP1.87
Rot. Bonds7

About methyl (E)-9-oxonon-2-enoate

methyl (E)-9-oxonon-2-enoate (PubChem CID 12655079) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is methyl (E)-9-oxonon-2-enoate.

Molecular Properties

Compound Namemethyl (E)-9-oxonon-2-enoate
PubChem CID12655079
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Namemethyl (E)-9-oxonon-2-enoate
SMILESCOC(=O)/C=C/CCCCCC=O
InChIInChI=1S/C10H16O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h6,8-9H,2-5,7H2,1H3/b8-6+
InChIKeyYILVPIWSAFXNGQ-SOFGYWHQSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-9-oxonon-2-enoate?
The IUPAC name of methyl (E)-9-oxonon-2-enoate (CID 12655079) is methyl (E)-9-oxonon-2-enoate.
What is the SMILES notation for methyl (E)-9-oxonon-2-enoate?
The canonical SMILES for methyl (E)-9-oxonon-2-enoate is COC(=O)/C=C/CCCCCC=O.
What is the InChIKey of methyl (E)-9-oxonon-2-enoate?
The InChIKey is YILVPIWSAFXNGQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H16O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h6,8-9H,2-5,7H2,1H3/b8-6+.
What are the key properties of methyl (E)-9-oxonon-2-enoate?
methyl (E)-9-oxonon-2-enoate has a molecular weight of 184.24 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-9-oxonon-2-enoate is sourced from PubChem (CID 12655079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).