methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate

C11H20O4 — CID 116774833

IUPACmethyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate
SMILESCCC(C(=O)OC)C(=O)C(C)(CC)OC
InChIInChI=1S/C11H20O4/c1-6-8(10(13)14-4)9(12)11(3,7-2)15-5/h8H,6-7H2,1-5H3
InChIKeyJLLIHBDNOTVLFF-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.57
Rot. Bonds6

About methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate

methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate (PubChem CID 116774833) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate
PubChem CID116774833
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namemethyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate
SMILESCCC(C(=O)OC)C(=O)C(C)(CC)OC
InChIInChI=1S/C11H20O4/c1-6-8(10(13)14-4)9(12)11(3,7-2)15-5/h8H,6-7H2,1-5H3
InChIKeyJLLIHBDNOTVLFF-UHFFFAOYSA-N
XLogP1.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate
CID 116774830
N-(2-amino-3-ethylpentyl)-2-methoxy-2-methylbutanamide
CID 106285954
ethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate
CID 116774835
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate
CID 116728082
6-ethyl-3-methoxy-3-methyloctan-4-one
CID 116746584
methyl 2-ethyl-3,3-dimethylpentanoate
CID 13113712
dimethyl 2-(3-methoxy-3-methylbutyl)propanedioate
CID 103023222
2-methoxycarbonylbutanoyl(methylidene)oxidanium
CID 140666434
1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate
CID 174658003
dimethyl (Z)-2-ethyl-3-hydroxy-5-oxohept-3-enedioate
CID 54771871
methyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate
CID 12846924

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate?
The IUPAC name of methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate (CID 116774833) is methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate.
What is the SMILES notation for methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate?
The canonical SMILES for methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate is CCC(C(=O)OC)C(=O)C(C)(CC)OC.
What is the InChIKey of methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate?
The InChIKey is JLLIHBDNOTVLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-6-8(10(13)14-4)9(12)11(3,7-2)15-5/h8H,6-7H2,1-5H3.
What are the key properties of methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate?
methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate has a molecular weight of 216.28 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate is sourced from PubChem (CID 116774833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).