methyl 5-oxo-3-prop-2-enyloctanoate

C12H20O3 — CID 71479719

IUPACmethyl 5-oxo-3-prop-2-enyloctanoate
SMILESC=CCC(CC(=O)CCC)CC(=O)OC
InChIInChI=1S/C12H20O3/c1-4-6-10(9-12(14)15-3)8-11(13)7-5-2/h4,10H,1,5-9H2,2-3H3
InChIKeyCROJBGUWUYETKZ-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds8

About methyl 5-oxo-3-prop-2-enyloctanoate

methyl 5-oxo-3-prop-2-enyloctanoate (PubChem CID 71479719) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 5-oxo-3-prop-2-enyloctanoate.

Molecular Properties

Compound Namemethyl 5-oxo-3-prop-2-enyloctanoate
PubChem CID71479719
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl 5-oxo-3-prop-2-enyloctanoate
SMILESC=CCC(CC(=O)CCC)CC(=O)OC
InChIInChI=1S/C12H20O3/c1-4-6-10(9-12(14)15-3)8-11(13)7-5-2/h4,10H,1,5-9H2,2-3H3
InChIKeyCROJBGUWUYETKZ-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-3-prop-2-enyloctanoate?
The IUPAC name of methyl 5-oxo-3-prop-2-enyloctanoate (CID 71479719) is methyl 5-oxo-3-prop-2-enyloctanoate.
What is the SMILES notation for methyl 5-oxo-3-prop-2-enyloctanoate?
The canonical SMILES for methyl 5-oxo-3-prop-2-enyloctanoate is C=CCC(CC(=O)CCC)CC(=O)OC.
What is the InChIKey of methyl 5-oxo-3-prop-2-enyloctanoate?
The InChIKey is CROJBGUWUYETKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-6-10(9-12(14)15-3)8-11(13)7-5-2/h4,10H,1,5-9H2,2-3H3.
What are the key properties of methyl 5-oxo-3-prop-2-enyloctanoate?
methyl 5-oxo-3-prop-2-enyloctanoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-3-prop-2-enyloctanoate is sourced from PubChem (CID 71479719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).