(E)-1-(6-methyl-1,4-oxazepan-4-yl)but-2-en-1-one

C10H17NO2 — CID 131233247

IUPAC(E)-1-(6-methyl-1,4-oxazepan-4-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCOCC(C)C1
InChIInChI=1S/C10H17NO2/c1-3-4-10(12)11-5-6-13-8-9(2)7-11/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyMCEFRAXBJQDTFO-ONEGZZNKSA-N
MW183.25 g/mol
LogP1.06
Rot. Bonds1

About (E)-1-(6-methyl-1,4-oxazepan-4-yl)but-2-en-1-one

(E)-1-(6-methyl-1,4-oxazepan-4-yl)but-2-en-1-one (PubChem CID 131233247) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (E)-1-(6-methyl-1,4-oxazepan-4-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-methyl-1,4-oxazepan-4-yl)but-2-en-1-one
PubChem CID131233247
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(E)-1-(6-methyl-1,4-oxazepan-4-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCOCC(C)C1
InChIInChI=1S/C10H17NO2/c1-3-4-10(12)11-5-6-13-8-9(2)7-11/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyMCEFRAXBJQDTFO-ONEGZZNKSA-N
XLogP1.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-1-(6-methyl-1,4-oxazepan-4-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(6-methyl-1,4-oxazepan-4-yl)but-2-en-1-one (CID 131233247) is (E)-1-(6-methyl-1,4-oxazepan-4-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(6-methyl-1,4-oxazepan-4-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(6-methyl-1,4-oxazepan-4-yl)but-2-en-1-one is C/C=C/C(=O)N1CCOCC(C)C1.
What is the InChIKey of (E)-1-(6-methyl-1,4-oxazepan-4-yl)but-2-en-1-one?
The InChIKey is MCEFRAXBJQDTFO-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H17NO2/c1-3-4-10(12)11-5-6-13-8-9(2)7-11/h3-4,9H,5-8H2,1-2H3/b4-3+.
What are the key properties of (E)-1-(6-methyl-1,4-oxazepan-4-yl)but-2-en-1-one?
(E)-1-(6-methyl-1,4-oxazepan-4-yl)but-2-en-1-one has a molecular weight of 183.25 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-methyl-1,4-oxazepan-4-yl)but-2-en-1-one is sourced from PubChem (CID 131233247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).