methyl (E)-3-(3-oxopropyl)non-3-enoate

C13H22O3 — CID 5370129

IUPACmethyl (E)-3-(3-oxopropyl)non-3-enoate
SMILESCCCCC/C=C(\CCC=O)CC(=O)OC
InChIInChI=1S/C13H22O3/c1-3-4-5-6-8-12(9-7-10-14)11-13(15)16-2/h8,10H,3-7,9,11H2,1-2H3/b12-8+
InChIKeyRYDASGSPPAFVOA-XYOKQWHBSA-N
MW226.32 g/mol
LogP3.04
Rot. Bonds9

About methyl (E)-3-(3-oxopropyl)non-3-enoate

methyl (E)-3-(3-oxopropyl)non-3-enoate (PubChem CID 5370129) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl (E)-3-(3-oxopropyl)non-3-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-oxopropyl)non-3-enoate
PubChem CID5370129
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl (E)-3-(3-oxopropyl)non-3-enoate
SMILESCCCCC/C=C(\CCC=O)CC(=O)OC
InChIInChI=1S/C13H22O3/c1-3-4-5-6-8-12(9-7-10-14)11-13(15)16-2/h8,10H,3-7,9,11H2,1-2H3/b12-8+
InChIKeyRYDASGSPPAFVOA-XYOKQWHBSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.04
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-hexyldec-3-enoate
CID 24977438
methyl (E)-3-methylnon-3-enoate
CID 121218626
methyl (Z)-undec-5-enoate
CID 11469683
methyl 13-oxotridecanoate
CID 10331995
methyl 10-oxodecanoate
CID 519005
nonanoyl 9-oxononanoate
CID 134607254
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl dodec-5-enoate
CID 86010951

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-oxopropyl)non-3-enoate?
The IUPAC name of methyl (E)-3-(3-oxopropyl)non-3-enoate (CID 5370129) is methyl (E)-3-(3-oxopropyl)non-3-enoate.
What is the SMILES notation for methyl (E)-3-(3-oxopropyl)non-3-enoate?
The canonical SMILES for methyl (E)-3-(3-oxopropyl)non-3-enoate is CCCCC/C=C(\CCC=O)CC(=O)OC.
What is the InChIKey of methyl (E)-3-(3-oxopropyl)non-3-enoate?
The InChIKey is RYDASGSPPAFVOA-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-5-6-8-12(9-7-10-14)11-13(15)16-2/h8,10H,3-7,9,11H2,1-2H3/b12-8+.
What are the key properties of methyl (E)-3-(3-oxopropyl)non-3-enoate?
methyl (E)-3-(3-oxopropyl)non-3-enoate has a molecular weight of 226.32 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-oxopropyl)non-3-enoate is sourced from PubChem (CID 5370129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).