N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]prop-2-enamide

C₁₃H₂₅NO₃ — CID 153341756

About N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]prop-2-enamide

N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]prop-2-enamide (PubChem CID 153341756) has the molecular formula C₁₃H₂₅NO₃ and a molecular weight of 243.35 g/mol. Its IUPAC name is N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]prop-2-enamide
• PubChem CID: 153341756
• Molecular Formula: C₁₃H₂₅NO₃
• Molecular Weight: 243.35 g/mol
• Exact Mass: 243.18
• IUPAC Name: N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]prop-2-enamide
• SMILES: C=CC(=O)NCCC(C)(C)OCCC(C)(C)O
• InChI: InChI=1S/C13H25NO3/c1-6-11(15)14-9-7-13(4,5)17-10-8-12(2,3)16/h6,16H,1,7-10H2,2-5H3,(H,14,15)
• InChIKey: OLNZDOZDVDCRQZ-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	243.35
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]prop-2-enamide?

The IUPAC name of N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]prop-2-enamide (CID 153341756) is N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]prop-2-enamide.

What is the SMILES notation for N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]prop-2-enamide?

The canonical SMILES for N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]prop-2-enamide is C=CC(=O)NCCC(C)(C)OCCC(C)(C)O.

What is the InChIKey of N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]prop-2-enamide?

The InChIKey is OLNZDOZDVDCRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-6-11(15)14-9-7-13(4,5)17-10-8-12(2,3)16/h6,16H,1,7-10H2,2-5H3,(H,14,15).

What are the key properties of N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]prop-2-enamide?

N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]prop-2-enamide has a molecular weight of 243.35 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]prop-2-enamide is sourced from PubChem (CID 153341756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153341756 — identifiers, structure, computed properties (public domain)

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