ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate

C9H16O4 — CID 6420389

IUPACethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(COC)C(C)=O
InChIInChI=1S/C9H16O4/c1-5-13-8(11)9(3,6-12-4)7(2)10/h5-6H2,1-4H3
InChIKeyLUCHZDXMOHTRNX-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.79
Rot. Bonds5

About ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate

ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate (PubChem CID 6420389) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate
PubChem CID6420389
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(COC)C(C)=O
InChIInChI=1S/C9H16O4/c1-5-13-8(11)9(3,6-12-4)7(2)10/h5-6H2,1-4H3
InChIKeyLUCHZDXMOHTRNX-UHFFFAOYSA-N
XLogP0.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.79
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

ethyl 2-hydroxy-3-methoxy-2-methylpropanoate
CID 20566521
ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
ethyl 2-acetyl-5-bromo-2-methylpentanoate
CID 14667308
ethyl 2-acetyl-2-methylhept-4-ynoate
CID 86093769
ethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate
CID 87388198
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
diethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate
CID 11780371
ethyl 2-(methoxymethyl)-3-methyl-2-propan-2-ylbutanoate
CID 23297176
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate (CID 6420389) is ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate is CCOC(=O)C(C)(COC)C(C)=O.
What is the InChIKey of ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate?
The InChIKey is LUCHZDXMOHTRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-13-8(11)9(3,6-12-4)7(2)10/h5-6H2,1-4H3.
What are the key properties of ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate?
ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate has a molecular weight of 188.22 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate is sourced from PubChem (CID 6420389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).