ethyl 2-(2,2-dimethylbutylcarbamoyl)-3,3-dimethylbutanoate

C15H29NO3 — CID 103463781

IUPACethyl 2-(2,2-dimethylbutylcarbamoyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NCC(C)(C)CC)C(C)(C)C
InChIInChI=1S/C15H29NO3/c1-8-15(6,7)10-16-12(17)11(14(3,4)5)13(18)19-9-2/h11H,8-10H2,1-7H3,(H,16,17)
InChIKeyOXZFYNJBUSLFRW-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.76
Rot. Bonds6

About ethyl 2-(2,2-dimethylbutylcarbamoyl)-3,3-dimethylbutanoate

ethyl 2-(2,2-dimethylbutylcarbamoyl)-3,3-dimethylbutanoate (PubChem CID 103463781) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethylbutylcarbamoyl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethylbutylcarbamoyl)-3,3-dimethylbutanoate
PubChem CID103463781
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nameethyl 2-(2,2-dimethylbutylcarbamoyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NCC(C)(C)CC)C(C)(C)C
InChIInChI=1S/C15H29NO3/c1-8-15(6,7)10-16-12(17)11(14(3,4)5)13(18)19-9-2/h11H,8-10H2,1-7H3,(H,16,17)
InChIKeyOXZFYNJBUSLFRW-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.76
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 2-(2,2-dimethylbutylcarbamoyl)-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-(2,2-dimethylbutylcarbamoyl)-3,3-dimethylbutanoate (CID 103463781) is ethyl 2-(2,2-dimethylbutylcarbamoyl)-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-(2,2-dimethylbutylcarbamoyl)-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-(2,2-dimethylbutylcarbamoyl)-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)NCC(C)(C)CC)C(C)(C)C.
What is the InChIKey of ethyl 2-(2,2-dimethylbutylcarbamoyl)-3,3-dimethylbutanoate?
The InChIKey is OXZFYNJBUSLFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-8-15(6,7)10-16-12(17)11(14(3,4)5)13(18)19-9-2/h11H,8-10H2,1-7H3,(H,16,17).
What are the key properties of ethyl 2-(2,2-dimethylbutylcarbamoyl)-3,3-dimethylbutanoate?
ethyl 2-(2,2-dimethylbutylcarbamoyl)-3,3-dimethylbutanoate has a molecular weight of 271.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethylbutylcarbamoyl)-3,3-dimethylbutanoate is sourced from PubChem (CID 103463781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).