N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dimethylbut-2-enamide

C12H21NO3 — CID 123233147

IUPACN-[(4-hydroxyoxan-4-yl)methyl]-2,3-dimethylbut-2-enamide
SMILESCC(C)=C(C)C(=O)NCC1(O)CCOCC1
InChIInChI=1S/C12H21NO3/c1-9(2)10(3)11(14)13-8-12(15)4-6-16-7-5-12/h15H,4-8H2,1-3H3,(H,13,14)
InChIKeyZKLMWIPXRZIJBA-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.00
Rot. Bonds3

About N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dimethylbut-2-enamide

N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dimethylbut-2-enamide (PubChem CID 123233147) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dimethylbut-2-enamide.

Molecular Properties

Compound NameN-[(4-hydroxyoxan-4-yl)methyl]-2,3-dimethylbut-2-enamide
PubChem CID123233147
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC NameN-[(4-hydroxyoxan-4-yl)methyl]-2,3-dimethylbut-2-enamide
SMILESCC(C)=C(C)C(=O)NCC1(O)CCOCC1
InChIInChI=1S/C12H21NO3/c1-9(2)10(3)11(14)13-8-12(15)4-6-16-7-5-12/h15H,4-8H2,1-3H3,(H,13,14)
InChIKeyZKLMWIPXRZIJBA-UHFFFAOYSA-N
XLogP1.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dimethylbut-2-enamide?
The IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dimethylbut-2-enamide (CID 123233147) is N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dimethylbut-2-enamide.
What is the SMILES notation for N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dimethylbut-2-enamide?
The canonical SMILES for N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dimethylbut-2-enamide is CC(C)=C(C)C(=O)NCC1(O)CCOCC1.
What is the InChIKey of N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dimethylbut-2-enamide?
The InChIKey is ZKLMWIPXRZIJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(2)10(3)11(14)13-8-12(15)4-6-16-7-5-12/h15H,4-8H2,1-3H3,(H,13,14).
What are the key properties of N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dimethylbut-2-enamide?
N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dimethylbut-2-enamide has a molecular weight of 227.30 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dimethylbut-2-enamide is sourced from PubChem (CID 123233147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).