butane;(E)-1-piperidin-1-ylbut-2-en-1-one

C13H25NO — CID 142213243

IUPACbutane;(E)-1-piperidin-1-ylbut-2-en-1-one
SMILESC/C=C/C(=O)N1CCCCC1.CCCC
InChIInChI=1S/C9H15NO.C4H10/c1-2-6-9(11)10-7-4-3-5-8-10;1-3-4-2/h2,6H,3-5,7-8H2,1H3;3-4H2,1-2H3/b6-2+;
InChIKeyAOQIHSYHDNKETP-LKZNWTOYSA-N
MW211.35 g/mol
LogP3.38
Rot. Bonds2

About butane;(E)-1-piperidin-1-ylbut-2-en-1-one

butane;(E)-1-piperidin-1-ylbut-2-en-1-one (PubChem CID 142213243) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is butane;(E)-1-piperidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Namebutane;(E)-1-piperidin-1-ylbut-2-en-1-one
PubChem CID142213243
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Namebutane;(E)-1-piperidin-1-ylbut-2-en-1-one
SMILESC/C=C/C(=O)N1CCCCC1.CCCC
InChIInChI=1S/C9H15NO.C4H10/c1-2-6-9(11)10-7-4-3-5-8-10;1-3-4-2/h2,6H,3-5,7-8H2,1H3;3-4H2,1-2H3/b6-2+;
InChIKeyAOQIHSYHDNKETP-LKZNWTOYSA-N
XLogP3.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(azonan-1-yl)but-2-en-1-one
CID 174056806
1-piperidin-1-yldeca-2,4,8-trien-1-one
CID 163073268
ethyl (3S)-1-[(E)-but-2-enoyl]piperidine-3-carboxylate
CID 81344952
1-(azepan-1-yl)dec-2-en-1-one
CID 66769739
(E)-1-(azepan-1-yl)dec-2-en-1-one
CID 46935133
(E)-1-piperidin-1-yltridec-2-en-1-one
CID 102388697
1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid
CID 24698061
1-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one
CID 78968289
1-(1-oxo-1,4-thiazinan-4-yl)but-2-en-1-one
CID 78952144
ethane;(E)-1-morpholin-4-ylbut-2-en-1-one
CID 143019024
(E)-5-methyl-1-piperidin-1-ylhept-2-en-1-one
CID 59559289
4-methoxy-1-piperidin-1-ylbut-2-en-1-one
CID 154463979

Frequently Asked Questions

What is the IUPAC name of butane;(E)-1-piperidin-1-ylbut-2-en-1-one?
The IUPAC name of butane;(E)-1-piperidin-1-ylbut-2-en-1-one (CID 142213243) is butane;(E)-1-piperidin-1-ylbut-2-en-1-one.
What is the SMILES notation for butane;(E)-1-piperidin-1-ylbut-2-en-1-one?
The canonical SMILES for butane;(E)-1-piperidin-1-ylbut-2-en-1-one is C/C=C/C(=O)N1CCCCC1.CCCC.
What is the InChIKey of butane;(E)-1-piperidin-1-ylbut-2-en-1-one?
The InChIKey is AOQIHSYHDNKETP-LKZNWTOYSA-N. The full InChI is InChI=1S/C9H15NO.C4H10/c1-2-6-9(11)10-7-4-3-5-8-10;1-3-4-2/h2,6H,3-5,7-8H2,1H3;3-4H2,1-2H3/b6-2+;.
What are the key properties of butane;(E)-1-piperidin-1-ylbut-2-en-1-one?
butane;(E)-1-piperidin-1-ylbut-2-en-1-one has a molecular weight of 211.35 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(E)-1-piperidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 142213243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).