(E)-1-(2-ethenylpiperidin-1-yl)but-2-en-1-one

C11H17NO — CID 131245173

IUPAC(E)-1-(2-ethenylpiperidin-1-yl)but-2-en-1-one
SMILESC=CC1CCCCN1C(=O)/C=C/C
InChIInChI=1S/C11H17NO/c1-3-7-11(13)12-9-6-5-8-10(12)4-2/h3-4,7,10H,2,5-6,8-9H2,1H3/b7-3+
InChIKeyAVDPHJSDRLJQIB-XVNBXDOJSA-N
MW179.26 g/mol
LogP2.13
Rot. Bonds2

About (E)-1-(2-ethenylpiperidin-1-yl)but-2-en-1-one

(E)-1-(2-ethenylpiperidin-1-yl)but-2-en-1-one (PubChem CID 131245173) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (E)-1-(2-ethenylpiperidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-ethenylpiperidin-1-yl)but-2-en-1-one
PubChem CID131245173
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(E)-1-(2-ethenylpiperidin-1-yl)but-2-en-1-one
SMILESC=CC1CCCCN1C(=O)/C=C/C
InChIInChI=1S/C11H17NO/c1-3-7-11(13)12-9-6-5-8-10(12)4-2/h3-4,7,10H,2,5-6,8-9H2,1H3/b7-3+
InChIKeyAVDPHJSDRLJQIB-XVNBXDOJSA-N
XLogP2.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-ethenylpiperidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(2-ethenylpiperidin-1-yl)but-2-en-1-one (CID 131245173) is (E)-1-(2-ethenylpiperidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2-ethenylpiperidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2-ethenylpiperidin-1-yl)but-2-en-1-one is C=CC1CCCCN1C(=O)/C=C/C.
What is the InChIKey of (E)-1-(2-ethenylpiperidin-1-yl)but-2-en-1-one?
The InChIKey is AVDPHJSDRLJQIB-XVNBXDOJSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-7-11(13)12-9-6-5-8-10(12)4-2/h3-4,7,10H,2,5-6,8-9H2,1H3/b7-3+.
What are the key properties of (E)-1-(2-ethenylpiperidin-1-yl)but-2-en-1-one?
(E)-1-(2-ethenylpiperidin-1-yl)but-2-en-1-one has a molecular weight of 179.26 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-ethenylpiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 131245173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).