N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide

C13H25NO2 — CID 20790196

IUPACN-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide
SMILESC=CCOC(C(=O)NC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-8-9-16-10(12(2,3)4)11(15)14-13(5,6)7/h8,10H,1,9H2,2-7H3,(H,14,15)
InChIKeyLSIRAWGQQHXUJQ-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.52
Rot. Bonds4

About N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide

N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide (PubChem CID 20790196) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide.

Molecular Properties

Compound NameN-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide
PubChem CID20790196
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC NameN-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide
SMILESC=CCOC(C(=O)NC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-8-9-16-10(12(2,3)4)11(15)14-13(5,6)7/h8,10H,1,9H2,2-7H3,(H,14,15)
InChIKeyLSIRAWGQQHXUJQ-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide?
The IUPAC name of N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide (CID 20790196) is N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide.
What is the SMILES notation for N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide?
The canonical SMILES for N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide is C=CCOC(C(=O)NC(C)(C)C)C(C)(C)C.
What is the InChIKey of N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide?
The InChIKey is LSIRAWGQQHXUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-8-9-16-10(12(2,3)4)11(15)14-13(5,6)7/h8,10H,1,9H2,2-7H3,(H,14,15).
What are the key properties of N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide?
N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide has a molecular weight of 227.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide is sourced from PubChem (CID 20790196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).