ethane;2-ethenyl-5-(2-methylpropyl)piperidin-4-one

C13H25NO — CID 143575868

IUPACethane;2-ethenyl-5-(2-methylpropyl)piperidin-4-one
SMILESC=CC1CC(=O)C(CC(C)C)CN1.CC
InChIInChI=1S/C11H19NO.C2H6/c1-4-10-6-11(13)9(7-12-10)5-8(2)3;1-2/h4,8-10,12H,1,5-7H2,2-3H3;1-2H3
InChIKeyKQJJBXPAPMHAHU-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.79
Rot. Bonds3

About ethane;2-ethenyl-5-(2-methylpropyl)piperidin-4-one

ethane;2-ethenyl-5-(2-methylpropyl)piperidin-4-one (PubChem CID 143575868) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is ethane;2-ethenyl-5-(2-methylpropyl)piperidin-4-one.

Molecular Properties

Compound Nameethane;2-ethenyl-5-(2-methylpropyl)piperidin-4-one
PubChem CID143575868
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Nameethane;2-ethenyl-5-(2-methylpropyl)piperidin-4-one
SMILESC=CC1CC(=O)C(CC(C)C)CN1.CC
InChIInChI=1S/C11H19NO.C2H6/c1-4-10-6-11(13)9(7-12-10)5-8(2)3;1-2/h4,8-10,12H,1,5-7H2,2-3H3;1-2H3
InChIKeyKQJJBXPAPMHAHU-UHFFFAOYSA-N
XLogP2.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Prop-2-enylpiperidin-4-one
CID 11815441
2-(But-3-enyl)-2,6,6-trimethyl-4-oxopiperidine
CID 15477037
2,4a,8a,9a,10,10a-hexahydro-1H-acridin-9-one
CID 19707352
1-Piperidin-4-ylpent-4-en-1-one
CID 20735218
2-Methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one;hydrochloride
CID 22620151
2-Methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one
CID 22620152
(4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one
CID 58307974
(4R)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one
CID 58307983
2-(Dec-9-enylamino)-5-methylheptan-4-one
CID 58705255
2,3,4,4a,6,8a-hexahydro-1H-quinolin-5-one
CID 67278756
2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one
CID 67498470
2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride
CID 67499229

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethenyl-5-(2-methylpropyl)piperidin-4-one?
The IUPAC name of ethane;2-ethenyl-5-(2-methylpropyl)piperidin-4-one (CID 143575868) is ethane;2-ethenyl-5-(2-methylpropyl)piperidin-4-one.
What is the SMILES notation for ethane;2-ethenyl-5-(2-methylpropyl)piperidin-4-one?
The canonical SMILES for ethane;2-ethenyl-5-(2-methylpropyl)piperidin-4-one is C=CC1CC(=O)C(CC(C)C)CN1.CC.
What is the InChIKey of ethane;2-ethenyl-5-(2-methylpropyl)piperidin-4-one?
The InChIKey is KQJJBXPAPMHAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C2H6/c1-4-10-6-11(13)9(7-12-10)5-8(2)3;1-2/h4,8-10,12H,1,5-7H2,2-3H3;1-2H3.
What are the key properties of ethane;2-ethenyl-5-(2-methylpropyl)piperidin-4-one?
ethane;2-ethenyl-5-(2-methylpropyl)piperidin-4-one has a molecular weight of 211.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethenyl-5-(2-methylpropyl)piperidin-4-one is sourced from PubChem (CID 143575868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).