methyl 8-oxonon-2-enoate

C10H16O3 — CID 587965

IUPACmethyl 8-oxonon-2-enoate
SMILESCOC(=O)C=CCCCCC(C)=O
InChIInChI=1S/C10H16O3/c1-9(11)7-5-3-4-6-8-10(12)13-2/h6,8H,3-5,7H2,1-2H3
InChIKeyFKLLIAJRSNJJAA-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.87
Rot. Bonds6

About methyl 8-oxonon-2-enoate

methyl 8-oxonon-2-enoate (PubChem CID 587965) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is methyl 8-oxonon-2-enoate.

Molecular Properties

Compound Namemethyl 8-oxonon-2-enoate
PubChem CID587965
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Namemethyl 8-oxonon-2-enoate
SMILESCOC(=O)C=CCCCCC(C)=O
InChIInChI=1S/C10H16O3/c1-9(11)7-5-3-4-6-8-10(12)13-2/h6,8H,3-5,7H2,1-2H3
InChIKeyFKLLIAJRSNJJAA-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 6-oxohept-2-enoate
CID 71404113
dimethyl undec-2-enedioate
CID 71341268
methyl (2E)-8-methylidenedeca-2,9-dienoate
CID 23727495
methyl (2E)-octadeca-2,17-dienoate
CID 11781391
methyl (2E,8E)-undeca-2,8-dienoate
CID 102118335
dimethyl (2E,6E)-3-methylocta-2,6-dienedioate
CID 15749232
methyl (E)-hept-2-enoate
CID 5368087
hexadec-8-ene-2,15-dione
CID 91429732
methyl (Z)-6-chlorohex-2-enoate
CID 12741273
dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate
CID 15695640
carbon monoxide;iron;methyl (E)-octadec-2-enoate
CID 11080605
methyl (E)-7-hydroxyoct-2-enoate
CID 11062875

Frequently Asked Questions

What is the IUPAC name of methyl 8-oxonon-2-enoate?
The IUPAC name of methyl 8-oxonon-2-enoate (CID 587965) is methyl 8-oxonon-2-enoate.
What is the SMILES notation for methyl 8-oxonon-2-enoate?
The canonical SMILES for methyl 8-oxonon-2-enoate is COC(=O)C=CCCCCC(C)=O.
What is the InChIKey of methyl 8-oxonon-2-enoate?
The InChIKey is FKLLIAJRSNJJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-9(11)7-5-3-4-6-8-10(12)13-2/h6,8H,3-5,7H2,1-2H3.
What are the key properties of methyl 8-oxonon-2-enoate?
methyl 8-oxonon-2-enoate has a molecular weight of 184.24 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxonon-2-enoate is sourced from PubChem (CID 587965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).