ethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate

C14H24O5 — CID 165482911

IUPACethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate
SMILESCCOC(=O)C(CC(=O)C(C)(C)OC)C(=O)C(C)C
InChIInChI=1S/C14H24O5/c1-7-19-13(17)10(12(16)9(2)3)8-11(15)14(4,5)18-6/h9-10H,7-8H2,1-6H3
InChIKeyQBNQIENRWQQJPR-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.77
Rot. Bonds8

About ethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate

ethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate (PubChem CID 165482911) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate
PubChem CID165482911
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Nameethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate
SMILESCCOC(=O)C(CC(=O)C(C)(C)OC)C(=O)C(C)C
InChIInChI=1S/C14H24O5/c1-7-19-13(17)10(12(16)9(2)3)8-11(15)14(4,5)18-6/h9-10H,7-8H2,1-6H3
InChIKeyQBNQIENRWQQJPR-UHFFFAOYSA-N
XLogP1.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-methylpropanoyl)hexanoate
CID 13421742
diethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate
CID 103021733
ethyl 2-(2-methylpropanoyl)-5-oxohexanoate
CID 86052500
methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate
CID 165473841
ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate
CID 124668599
dimethyl 2-(2-methylpropanoyl)butanedioate
CID 45382056
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
ethyl 2-(2-cyclopropylacetyl)-5,5-dimethyl-4-oxohexanoate
CID 165473910
diethyl 2-(tert-butylsulfanylmethyl)propanedioate
CID 57141018
ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate
CID 134975282
1-amino-3-methoxy-3-methylbutan-2-one
CID 103022654
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate?
The IUPAC name of ethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate (CID 165482911) is ethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate.
What is the SMILES notation for ethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate?
The canonical SMILES for ethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate is CCOC(=O)C(CC(=O)C(C)(C)OC)C(=O)C(C)C.
What is the InChIKey of ethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate?
The InChIKey is QBNQIENRWQQJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-7-19-13(17)10(12(16)9(2)3)8-11(15)14(4,5)18-6/h9-10H,7-8H2,1-6H3.
What are the key properties of ethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate?
ethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate has a molecular weight of 272.34 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate is sourced from PubChem (CID 165482911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).