ethyl 2-butoxy-2-ethyl-3-oxobutanoate

C12H22O4 — CID 174929475

IUPACethyl 2-butoxy-2-ethyl-3-oxobutanoate
SMILESCCCCOC(CC)(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H22O4/c1-5-8-9-16-12(6-2,10(4)13)11(14)15-7-3/h5-9H2,1-4H3
InChIKeyVTXFAIURNPBGSH-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.10
Rot. Bonds8

About ethyl 2-butoxy-2-ethyl-3-oxobutanoate

ethyl 2-butoxy-2-ethyl-3-oxobutanoate (PubChem CID 174929475) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl 2-butoxy-2-ethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-butoxy-2-ethyl-3-oxobutanoate
PubChem CID174929475
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl 2-butoxy-2-ethyl-3-oxobutanoate
SMILESCCCCOC(CC)(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H22O4/c1-5-8-9-16-12(6-2,10(4)13)11(14)15-7-3/h5-9H2,1-4H3
InChIKeyVTXFAIURNPBGSH-UHFFFAOYSA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethoxy-2-ethyl-3-oxobutanoate
CID 6420926
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395
methyl 2-ethoxy-2-ethyl-3-oxobutanoate
CID 174889693
ethyl 2,2-difluoro-2-heptoxyacetate
CID 66452205
3-butoxy-3-ethylpentanamide
CID 146302491
ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537
ethyl 2,2-dichlorohexanoate
CID 24975968
ethyl 2-(2-butoxyethoxy)-2,2-difluoroacetate
CID 66452206
1-butoxypropane-1,1-diamine
CID 87535027
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
ethyl 2-ethoxy-2-methylbutanoate
CID 21285842
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butoxy-2-ethyl-3-oxobutanoate?
The IUPAC name of ethyl 2-butoxy-2-ethyl-3-oxobutanoate (CID 174929475) is ethyl 2-butoxy-2-ethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-butoxy-2-ethyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-butoxy-2-ethyl-3-oxobutanoate is CCCCOC(CC)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-butoxy-2-ethyl-3-oxobutanoate?
The InChIKey is VTXFAIURNPBGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-8-9-16-12(6-2,10(4)13)11(14)15-7-3/h5-9H2,1-4H3.
What are the key properties of ethyl 2-butoxy-2-ethyl-3-oxobutanoate?
ethyl 2-butoxy-2-ethyl-3-oxobutanoate has a molecular weight of 230.30 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butoxy-2-ethyl-3-oxobutanoate is sourced from PubChem (CID 174929475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).