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

C11H19NO3 — CID 79039855

IUPACN-[(4-hydroxyoxan-4-yl)methyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCC1(O)CCOCC1
InChIInChI=1S/C11H19NO3/c1-9(2)7-10(13)12-8-11(14)3-5-15-6-4-11/h7,14H,3-6,8H2,1-2H3,(H,12,13)
InChIKeyGIAZSNWOZUVUFH-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.61
Rot. Bonds3

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

N-[(4-hydroxyoxan-4-yl)methyl]-3-methylbut-2-enamide (PubChem CID 79039855) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is N-[(4-hydroxyoxan-4-yl)methyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(4-hydroxyoxan-4-yl)methyl]-3-methylbut-2-enamide
PubChem CID79039855
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC NameN-[(4-hydroxyoxan-4-yl)methyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCC1(O)CCOCC1
InChIInChI=1S/C11H19NO3/c1-9(2)7-10(13)12-8-11(14)3-5-15-6-4-11/h7,14H,3-6,8H2,1-2H3,(H,12,13)
InChIKeyGIAZSNWOZUVUFH-UHFFFAOYSA-N
XLogP0.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.61
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]-3-methylbut-2-enamide?
The IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-3-methylbut-2-enamide (CID 79039855) is N-[(4-hydroxyoxan-4-yl)methyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[(4-hydroxyoxan-4-yl)methyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[(4-hydroxyoxan-4-yl)methyl]-3-methylbut-2-enamide is CC(C)=CC(=O)NCC1(O)CCOCC1.
What is the InChIKey of N-[(4-hydroxyoxan-4-yl)methyl]-3-methylbut-2-enamide?
The InChIKey is GIAZSNWOZUVUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-9(2)7-10(13)12-8-11(14)3-5-15-6-4-11/h7,14H,3-6,8H2,1-2H3,(H,12,13).
What are the key properties of N-[(4-hydroxyoxan-4-yl)methyl]-3-methylbut-2-enamide?
N-[(4-hydroxyoxan-4-yl)methyl]-3-methylbut-2-enamide has a molecular weight of 213.28 g/mol, XLogP of 0.61, 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]-3-methylbut-2-enamide is sourced from PubChem (CID 79039855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).