methyl 2-ethenyl-3-hydroxy-6-oxononanoate

C12H20O4 — CID 11042485

IUPACmethyl 2-ethenyl-3-hydroxy-6-oxononanoate
SMILESC=CC(C(=O)OC)C(O)CCC(=O)CCC
InChIInChI=1S/C12H20O4/c1-4-6-9(13)7-8-11(14)10(5-2)12(15)16-3/h5,10-11,14H,2,4,6-8H2,1,3H3
InChIKeyBZWICDQBHUTZBW-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.47
Rot. Bonds8

About methyl 2-ethenyl-3-hydroxy-6-oxononanoate

methyl 2-ethenyl-3-hydroxy-6-oxononanoate (PubChem CID 11042485) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 2-ethenyl-3-hydroxy-6-oxononanoate.

Molecular Properties

Compound Namemethyl 2-ethenyl-3-hydroxy-6-oxononanoate
PubChem CID11042485
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 2-ethenyl-3-hydroxy-6-oxononanoate
SMILESC=CC(C(=O)OC)C(O)CCC(=O)CCC
InChIInChI=1S/C12H20O4/c1-4-6-9(13)7-8-11(14)10(5-2)12(15)16-3/h5,10-11,14H,2,4,6-8H2,1,3H3
InChIKeyBZWICDQBHUTZBW-UHFFFAOYSA-N
XLogP1.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenyl-3-hydroxy-6-oxononanoate?
The IUPAC name of methyl 2-ethenyl-3-hydroxy-6-oxononanoate (CID 11042485) is methyl 2-ethenyl-3-hydroxy-6-oxononanoate.
What is the SMILES notation for methyl 2-ethenyl-3-hydroxy-6-oxononanoate?
The canonical SMILES for methyl 2-ethenyl-3-hydroxy-6-oxononanoate is C=CC(C(=O)OC)C(O)CCC(=O)CCC.
What is the InChIKey of methyl 2-ethenyl-3-hydroxy-6-oxononanoate?
The InChIKey is BZWICDQBHUTZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-6-9(13)7-8-11(14)10(5-2)12(15)16-3/h5,10-11,14H,2,4,6-8H2,1,3H3.
What are the key properties of methyl 2-ethenyl-3-hydroxy-6-oxononanoate?
methyl 2-ethenyl-3-hydroxy-6-oxononanoate has a molecular weight of 228.29 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenyl-3-hydroxy-6-oxononanoate is sourced from PubChem (CID 11042485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).