2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate

C15H29NO3 — CID 145419012

IUPAC2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(=O)NCCOC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H29NO3/c1-11(17)16-8-9-19-13(18)12(15(5,6)7)10-14(2,3)4/h12H,8-10H2,1-7H3,(H,16,17)
InChIKeyMYMXJEGMWXIWNG-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.76
Rot. Bonds5

About 2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate

2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 145419012) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID145419012
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(=O)NCCOC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H29NO3/c1-11(17)16-8-9-19-13(18)12(15(5,6)7)10-14(2,3)4/h12H,8-10H2,1-7H3,(H,16,17)
InChIKeyMYMXJEGMWXIWNG-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of 2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate (CID 145419012) is 2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for 2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for 2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate is CC(=O)NCCOC(=O)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is MYMXJEGMWXIWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-11(17)16-8-9-19-13(18)12(15(5,6)7)10-14(2,3)4/h12H,8-10H2,1-7H3,(H,16,17).
What are the key properties of 2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate?
2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 271.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 145419012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).