ethyl 3,3-dimethyl-2-(2,2,3-trimethylbutylcarbamoyl)butanoate

C16H31NO3 — CID 102673543

IUPACethyl 3,3-dimethyl-2-(2,2,3-trimethylbutylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCC(C)(C)C(C)C)C(C)(C)C
InChIInChI=1S/C16H31NO3/c1-9-20-14(19)12(15(4,5)6)13(18)17-10-16(7,8)11(2)3/h11-12H,9-10H2,1-8H3,(H,17,18)
InChIKeyKWSHKROREGRGSN-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.01
Rot. Bonds6

About ethyl 3,3-dimethyl-2-(2,2,3-trimethylbutylcarbamoyl)butanoate

ethyl 3,3-dimethyl-2-(2,2,3-trimethylbutylcarbamoyl)butanoate (PubChem CID 102673543) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(2,2,3-trimethylbutylcarbamoyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(2,2,3-trimethylbutylcarbamoyl)butanoate
PubChem CID102673543
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Nameethyl 3,3-dimethyl-2-(2,2,3-trimethylbutylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCC(C)(C)C(C)C)C(C)(C)C
InChIInChI=1S/C16H31NO3/c1-9-20-14(19)12(15(4,5)6)13(18)17-10-16(7,8)11(2)3/h11-12H,9-10H2,1-8H3,(H,17,18)
InChIKeyKWSHKROREGRGSN-UHFFFAOYSA-N
XLogP3.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(2,2,3-trimethylbutylcarbamoyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(2,2,3-trimethylbutylcarbamoyl)butanoate (CID 102673543) is ethyl 3,3-dimethyl-2-(2,2,3-trimethylbutylcarbamoyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(2,2,3-trimethylbutylcarbamoyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(2,2,3-trimethylbutylcarbamoyl)butanoate is CCOC(=O)C(C(=O)NCC(C)(C)C(C)C)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(2,2,3-trimethylbutylcarbamoyl)butanoate?
The InChIKey is KWSHKROREGRGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-9-20-14(19)12(15(4,5)6)13(18)17-10-16(7,8)11(2)3/h11-12H,9-10H2,1-8H3,(H,17,18).
What are the key properties of ethyl 3,3-dimethyl-2-(2,2,3-trimethylbutylcarbamoyl)butanoate?
ethyl 3,3-dimethyl-2-(2,2,3-trimethylbutylcarbamoyl)butanoate has a molecular weight of 285.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-(2,2,3-trimethylbutylcarbamoyl)butanoate is sourced from PubChem (CID 102673543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).