methyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate

C12H20O6 — CID 12846924

IUPACmethyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate
SMILESCOC(=O)C(CCC(C)=O)C(=O)C(C)(OC)OC
InChIInChI=1S/C12H20O6/c1-8(13)6-7-9(11(15)16-3)10(14)12(2,17-4)18-5/h9H,6-7H2,1-5H3
InChIKeyPWRPNABZEZRHPR-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.72
Rot. Bonds8

About methyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate

methyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate (PubChem CID 12846924) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate
PubChem CID12846924
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Namemethyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate
SMILESCOC(=O)C(CCC(C)=O)C(=O)C(C)(OC)OC
InChIInChI=1S/C12H20O6/c1-8(13)6-7-9(11(15)16-3)10(14)12(2,17-4)18-5/h9H,6-7H2,1-5H3
InChIKeyPWRPNABZEZRHPR-UHFFFAOYSA-N
XLogP0.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate
CID 71567746
methyl 2-acetyl-5,5-dimethylhexanoate
CID 18370318
dimethyl 2-(3-methoxy-3-methylbutyl)propanedioate
CID 103023222
dimethyl 2-(3-oxopentyl)propanedioate
CID 13315609
(1-methoxy-1,5-dioxohexan-2-yl)-methylazanide;yttrium
CID 149241062
methyl 2-(2,2,2-trifluoroacetyl)pentanoate
CID 11042055
methyl (2S)-2-nitro-5-oxohexanoate
CID 124526416
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
methyl 3,6-dioxo-2-pentylheptanoate
CID 24971489
methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate
CID 116774833
2-(tert-butylamino)hexane-1,5-dione;rhodium(2+)
CID 20793795
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate?
The IUPAC name of methyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate (CID 12846924) is methyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate.
What is the SMILES notation for methyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate?
The canonical SMILES for methyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate is COC(=O)C(CCC(C)=O)C(=O)C(C)(OC)OC.
What is the InChIKey of methyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate?
The InChIKey is PWRPNABZEZRHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-8(13)6-7-9(11(15)16-3)10(14)12(2,17-4)18-5/h9H,6-7H2,1-5H3.
What are the key properties of methyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate?
methyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate has a molecular weight of 260.29 g/mol, XLogP of 0.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate is sourced from PubChem (CID 12846924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).