ethoxycarbonyl 2,2-diethylbutanoate

C11H20O4 — CID 174363813

IUPACethoxycarbonyl 2,2-diethylbutanoate
SMILESCCOC(=O)OC(=O)C(CC)(CC)CC
InChIInChI=1S/C11H20O4/c1-5-11(6-2,7-3)9(12)15-10(13)14-8-4/h5-8H2,1-4H3
InChIKeyURTIMYSHXWOKKA-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.90
Rot. Bonds5

About ethoxycarbonyl 2,2-diethylbutanoate

ethoxycarbonyl 2,2-diethylbutanoate (PubChem CID 174363813) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethoxycarbonyl 2,2-diethylbutanoate.

Molecular Properties

Compound Nameethoxycarbonyl 2,2-diethylbutanoate
PubChem CID174363813
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethoxycarbonyl 2,2-diethylbutanoate
SMILESCCOC(=O)OC(=O)C(CC)(CC)CC
InChIInChI=1S/C11H20O4/c1-5-11(6-2,7-3)9(12)15-10(13)14-8-4/h5-8H2,1-4H3
InChIKeyURTIMYSHXWOKKA-UHFFFAOYSA-N
XLogP2.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.90
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

ethoxycarbonyl acetate
CID 169432619
CID 175796855
CID 175796855
ethyl 2,2-bis(sulfanylmethyl)butanoate
CID 87450503
ethoxycarbonyl 2-amino-2-oxoacetate
CID 174250262
acetylene;diethyl carbonate
CID 87073597
magnesium;diethyl carbonate;hydride
CID 173249173
dimethylcarbamoyl ethyl carbonate
CID 139667668
ethoxycarbonyl (2S)-2-aminopropanoate
CID 57068155
ethyl 2-(ethoxycarbonyloxymethyl)-2-methylbutanoate
CID 122517287
diethyl carbonate;ethane-1,2-diol
CID 19764063
ethoxycarbonyl 2-(diaminomethylideneamino)acetate
CID 174637837
diethyl carbonate;N,N-dimethylmethanamine
CID 88502244

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 2,2-diethylbutanoate?
The IUPAC name of ethoxycarbonyl 2,2-diethylbutanoate (CID 174363813) is ethoxycarbonyl 2,2-diethylbutanoate.
What is the SMILES notation for ethoxycarbonyl 2,2-diethylbutanoate?
The canonical SMILES for ethoxycarbonyl 2,2-diethylbutanoate is CCOC(=O)OC(=O)C(CC)(CC)CC.
What is the InChIKey of ethoxycarbonyl 2,2-diethylbutanoate?
The InChIKey is URTIMYSHXWOKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-11(6-2,7-3)9(12)15-10(13)14-8-4/h5-8H2,1-4H3.
What are the key properties of ethoxycarbonyl 2,2-diethylbutanoate?
ethoxycarbonyl 2,2-diethylbutanoate has a molecular weight of 216.28 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 2,2-diethylbutanoate is sourced from PubChem (CID 174363813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).