1-O-ethyl 6-O-methyl 2-acetyl-3-oxohexanedioate

C11H16O6 — CID 538321

IUPAC1-O-ethyl 6-O-methyl 2-acetyl-3-oxohexanedioate
SMILESCCOC(=O)C(C(C)=O)C(=O)CCC(=O)OC
InChIInChI=1S/C11H16O6/c1-4-17-11(15)10(7(2)12)8(13)5-6-9(14)16-3/h10H,4-6H2,1-3H3
InChIKeyQKHBHDRLBZSSNS-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.28
Rot. Bonds7

About 1-O-ethyl 6-O-methyl 2-acetyl-3-oxohexanedioate

1-O-ethyl 6-O-methyl 2-acetyl-3-oxohexanedioate (PubChem CID 538321) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl 2-acetyl-3-oxohexanedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl 2-acetyl-3-oxohexanedioate
PubChem CID538321
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name1-O-ethyl 6-O-methyl 2-acetyl-3-oxohexanedioate
SMILESCCOC(=O)C(C(C)=O)C(=O)CCC(=O)OC
InChIInChI=1S/C11H16O6/c1-4-17-11(15)10(7(2)12)8(13)5-6-9(14)16-3/h10H,4-6H2,1-3H3
InChIKeyQKHBHDRLBZSSNS-UHFFFAOYSA-N
XLogP0.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-acetyloctanoate
CID 121790
Ethyl 2-acetylhexanoate
CID 95466
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester
CID 94866
Ethyl 2-oxocyclohexanecarboxylate
CID 95543
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-diethyl ester
CID 95310
Ethyl 4-methyl-2-oxocyclohexanecarboxylate
CID 98162
Ethyl 5-methyl-2-oxocyclohexane-1-carboxylate
CID 458119
Ethyl 6-methyl-2,4-dioxoheptanoate
CID 3006751
Ethyl 3-cyclohexyl-3-oxopropanoate
CID 266327
Ethyl 5-methyl-3-oxohexanoate
CID 96344
Ethyl 2-oxocyclooctane-1-carboxylate
CID 227421

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-methyl 2-acetyl-3-oxohexanedioate?
The IUPAC name of 1-O-ethyl 6-O-methyl 2-acetyl-3-oxohexanedioate (CID 538321) is 1-O-ethyl 6-O-methyl 2-acetyl-3-oxohexanedioate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl 2-acetyl-3-oxohexanedioate?
The canonical SMILES for 1-O-ethyl 6-O-methyl 2-acetyl-3-oxohexanedioate is CCOC(=O)C(C(C)=O)C(=O)CCC(=O)OC.
What is the InChIKey of 1-O-ethyl 6-O-methyl 2-acetyl-3-oxohexanedioate?
The InChIKey is QKHBHDRLBZSSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-17-11(15)10(7(2)12)8(13)5-6-9(14)16-3/h10H,4-6H2,1-3H3.
What are the key properties of 1-O-ethyl 6-O-methyl 2-acetyl-3-oxohexanedioate?
1-O-ethyl 6-O-methyl 2-acetyl-3-oxohexanedioate has a molecular weight of 244.24 g/mol, XLogP of 0.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl 2-acetyl-3-oxohexanedioate is sourced from PubChem (CID 538321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).