but-3-en-2-yl (E)-N-(oxan-2-yloxy)benzenecarboximidate

C16H21NO3 — CID 11076663

IUPACbut-3-en-2-yl (E)-N-(oxan-2-yloxy)benzenecarboximidate
SMILESC=CC(C)O/C(=N/OC1CCCCO1)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-3-13(2)19-16(14-9-5-4-6-10-14)17-20-15-11-7-8-12-18-15/h3-6,9-10,13,15H,1,7-8,11-12H2,2H3/b17-16+
InChIKeyDGNSDMGJUQQNFY-WUKNDPDISA-N
MW275.35 g/mol
LogP3.48
Rot. Bonds5

About but-3-en-2-yl (E)-N-(oxan-2-yloxy)benzenecarboximidate

but-3-en-2-yl (E)-N-(oxan-2-yloxy)benzenecarboximidate (PubChem CID 11076663) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is but-3-en-2-yl (E)-N-(oxan-2-yloxy)benzenecarboximidate.

Molecular Properties

Compound Namebut-3-en-2-yl (E)-N-(oxan-2-yloxy)benzenecarboximidate
PubChem CID11076663
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namebut-3-en-2-yl (E)-N-(oxan-2-yloxy)benzenecarboximidate
SMILESC=CC(C)O/C(=N/OC1CCCCO1)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-3-13(2)19-16(14-9-5-4-6-10-14)17-20-15-11-7-8-12-18-15/h3-6,9-10,13,15H,1,7-8,11-12H2,2H3/b17-16+
InChIKeyDGNSDMGJUQQNFY-WUKNDPDISA-N
XLogP3.48
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-en-2-yl (E)-N-(oxan-2-yloxy)benzenecarboximidate?
The IUPAC name of but-3-en-2-yl (E)-N-(oxan-2-yloxy)benzenecarboximidate (CID 11076663) is but-3-en-2-yl (E)-N-(oxan-2-yloxy)benzenecarboximidate.
What is the SMILES notation for but-3-en-2-yl (E)-N-(oxan-2-yloxy)benzenecarboximidate?
The canonical SMILES for but-3-en-2-yl (E)-N-(oxan-2-yloxy)benzenecarboximidate is C=CC(C)O/C(=N/OC1CCCCO1)c1ccccc1.
What is the InChIKey of but-3-en-2-yl (E)-N-(oxan-2-yloxy)benzenecarboximidate?
The InChIKey is DGNSDMGJUQQNFY-WUKNDPDISA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-13(2)19-16(14-9-5-4-6-10-14)17-20-15-11-7-8-12-18-15/h3-6,9-10,13,15H,1,7-8,11-12H2,2H3/b17-16+.
What are the key properties of but-3-en-2-yl (E)-N-(oxan-2-yloxy)benzenecarboximidate?
but-3-en-2-yl (E)-N-(oxan-2-yloxy)benzenecarboximidate has a molecular weight of 275.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-yl (E)-N-(oxan-2-yloxy)benzenecarboximidate is sourced from PubChem (CID 11076663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).