(E)-5-(azetidin-1-yl)hex-3-en-2-one

C9H15NO — CID 172576962

IUPAC(E)-5-(azetidin-1-yl)hex-3-en-2-one
SMILESCC(=O)/C=C/C(C)N1CCC1
InChIInChI=1S/C9H15NO/c1-8(4-5-9(2)11)10-6-3-7-10/h4-5,8H,3,6-7H2,1-2H3/b5-4+
InChIKeyBOKYRNDUXFKJSQ-SNAWJCMRSA-N
MW153.22 g/mol
LogP1.23
Rot. Bonds3

About (E)-5-(azetidin-1-yl)hex-3-en-2-one

(E)-5-(azetidin-1-yl)hex-3-en-2-one (PubChem CID 172576962) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (E)-5-(azetidin-1-yl)hex-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(azetidin-1-yl)hex-3-en-2-one
PubChem CID172576962
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(E)-5-(azetidin-1-yl)hex-3-en-2-one
SMILESCC(=O)/C=C/C(C)N1CCC1
InChIInChI=1S/C9H15NO/c1-8(4-5-9(2)11)10-6-3-7-10/h4-5,8H,3,6-7H2,1-2H3/b5-4+
InChIKeyBOKYRNDUXFKJSQ-SNAWJCMRSA-N
XLogP1.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.23
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)-5-(azetidin-1-yl)hex-3-en-2-one?
The IUPAC name of (E)-5-(azetidin-1-yl)hex-3-en-2-one (CID 172576962) is (E)-5-(azetidin-1-yl)hex-3-en-2-one.
What is the SMILES notation for (E)-5-(azetidin-1-yl)hex-3-en-2-one?
The canonical SMILES for (E)-5-(azetidin-1-yl)hex-3-en-2-one is CC(=O)/C=C/C(C)N1CCC1.
What is the InChIKey of (E)-5-(azetidin-1-yl)hex-3-en-2-one?
The InChIKey is BOKYRNDUXFKJSQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H15NO/c1-8(4-5-9(2)11)10-6-3-7-10/h4-5,8H,3,6-7H2,1-2H3/b5-4+.
What are the key properties of (E)-5-(azetidin-1-yl)hex-3-en-2-one?
(E)-5-(azetidin-1-yl)hex-3-en-2-one has a molecular weight of 153.22 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(azetidin-1-yl)hex-3-en-2-one is sourced from PubChem (CID 172576962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).