methyl (E)-3-oxonon-6-enoate

C10H16O3 — CID 11458093

IUPACmethyl (E)-3-oxonon-6-enoate
SMILESCC/C=C/CCC(=O)CC(=O)OC
InChIInChI=1S/C10H16O3/c1-3-4-5-6-7-9(11)8-10(12)13-2/h4-5H,3,6-8H2,1-2H3/b5-4+
InChIKeyNAJKWSCVJAFHAO-SNAWJCMRSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds6

About methyl (E)-3-oxonon-6-enoate

methyl (E)-3-oxonon-6-enoate (PubChem CID 11458093) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl (E)-3-oxonon-6-enoate.

Molecular Properties

Compound Namemethyl (E)-3-oxonon-6-enoate
PubChem CID11458093
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl (E)-3-oxonon-6-enoate
SMILESCC/C=C/CCC(=O)CC(=O)OC
InChIInChI=1S/C10H16O3/c1-3-4-5-6-7-9(11)8-10(12)13-2/h4-5H,3,6-8H2,1-2H3/b5-4+
InChIKeyNAJKWSCVJAFHAO-SNAWJCMRSA-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 ≤ 500184.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,9,12-Octadecatrienoic acid, methyl ester, (6Z,9Z,12Z)-
CID 6439889
Ethyl 3-oxo-6-heptenoate
CID 247666
Methyl stearidonate
CID 14069062
Methyl (E)-non-6-enoate
CID 5366843
Methyl 3-oxo-6-heptenoate
CID 366065
(Z)-6-Nonenoic acid methyl ester
CID 10986704
Methyl octadeca-6,9,12-trienoate
CID 146287
6,9,12-Octadecatrienoic acid, methyl ester
CID 5362805
Methyl (E)-8-methylnon-6-enoate
CID 6442809
Stearidonic Acid methyl ester
CID 53394470
Methyl(6E)-6-nonenoate
CID 554042
Methyl (z,z)-5,8-tetradecadienoate
CID 12813433

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-oxonon-6-enoate?
The IUPAC name of methyl (E)-3-oxonon-6-enoate (CID 11458093) is methyl (E)-3-oxonon-6-enoate.
What is the SMILES notation for methyl (E)-3-oxonon-6-enoate?
The canonical SMILES for methyl (E)-3-oxonon-6-enoate is CC/C=C/CCC(=O)CC(=O)OC.
What is the InChIKey of methyl (E)-3-oxonon-6-enoate?
The InChIKey is NAJKWSCVJAFHAO-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-4-5-6-7-9(11)8-10(12)13-2/h4-5H,3,6-8H2,1-2H3/b5-4+.
What are the key properties of methyl (E)-3-oxonon-6-enoate?
methyl (E)-3-oxonon-6-enoate has a molecular weight of 184.23 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 (E)-3-oxonon-6-enoate is sourced from PubChem (CID 11458093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).