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

C14H27NO3 — CID 20759280

IUPAC2-(3,3-dimethylbutanoylamino)ethyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)NCCOC(=O)CC(C)(C)C
InChIInChI=1S/C14H27NO3/c1-13(2,3)9-11(16)15-7-8-18-12(17)10-14(4,5)6/h7-10H2,1-6H3,(H,15,16)
InChIKeyJMDREZDXGBLJFE-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.52
Rot. Bonds5

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

2-(3,3-dimethylbutanoylamino)ethyl 3,3-dimethylbutanoate (PubChem CID 20759280) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-(3,3-dimethylbutanoylamino)ethyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name2-(3,3-dimethylbutanoylamino)ethyl 3,3-dimethylbutanoate
PubChem CID20759280
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-(3,3-dimethylbutanoylamino)ethyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)NCCOC(=O)CC(C)(C)C
InChIInChI=1S/C14H27NO3/c1-13(2,3)9-11(16)15-7-8-18-12(17)10-14(4,5)6/h7-10H2,1-6H3,(H,15,16)
InChIKeyJMDREZDXGBLJFE-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutanoylamino)ethyl 3,3-dimethylbutanoate?
The IUPAC name of 2-(3,3-dimethylbutanoylamino)ethyl 3,3-dimethylbutanoate (CID 20759280) is 2-(3,3-dimethylbutanoylamino)ethyl 3,3-dimethylbutanoate.
What is the SMILES notation for 2-(3,3-dimethylbutanoylamino)ethyl 3,3-dimethylbutanoate?
The canonical SMILES for 2-(3,3-dimethylbutanoylamino)ethyl 3,3-dimethylbutanoate is CC(C)(C)CC(=O)NCCOC(=O)CC(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbutanoylamino)ethyl 3,3-dimethylbutanoate?
The InChIKey is JMDREZDXGBLJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-13(2,3)9-11(16)15-7-8-18-12(17)10-14(4,5)6/h7-10H2,1-6H3,(H,15,16).
What are the key properties of 2-(3,3-dimethylbutanoylamino)ethyl 3,3-dimethylbutanoate?
2-(3,3-dimethylbutanoylamino)ethyl 3,3-dimethylbutanoate has a molecular weight of 257.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutanoylamino)ethyl 3,3-dimethylbutanoate is sourced from PubChem (CID 20759280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).