but-3-en-2-one;1-butylpiperidine

C13H25NO — CID 70568063

IUPACbut-3-en-2-one;1-butylpiperidine
SMILESC=CC(C)=O.CCCCN1CCCCC1
InChIInChI=1S/C9H19N.C4H6O/c1-2-3-7-10-8-5-4-6-9-10;1-3-4(2)5/h2-9H2,1H3;3H,1H2,2H3
InChIKeyCVMIAADMDHRQFH-UHFFFAOYSA-N
MW211.35 g/mol
LogP3.03
Rot. Bonds4

About but-3-en-2-one;1-butylpiperidine

but-3-en-2-one;1-butylpiperidine (PubChem CID 70568063) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is but-3-en-2-one;1-butylpiperidine.

Molecular Properties

Compound Namebut-3-en-2-one;1-butylpiperidine
PubChem CID70568063
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Namebut-3-en-2-one;1-butylpiperidine
SMILESC=CC(C)=O.CCCCN1CCCCC1
InChIInChI=1S/C9H19N.C4H6O/c1-2-3-7-10-8-5-4-6-9-10;1-3-4(2)5/h2-9H2,1H3;3H,1H2,2H3
InChIKeyCVMIAADMDHRQFH-UHFFFAOYSA-N
XLogP3.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.03
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 but-3-en-2-one;1-butylpiperidine?
The IUPAC name of but-3-en-2-one;1-butylpiperidine (CID 70568063) is but-3-en-2-one;1-butylpiperidine.
What is the SMILES notation for but-3-en-2-one;1-butylpiperidine?
The canonical SMILES for but-3-en-2-one;1-butylpiperidine is C=CC(C)=O.CCCCN1CCCCC1.
What is the InChIKey of but-3-en-2-one;1-butylpiperidine?
The InChIKey is CVMIAADMDHRQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.C4H6O/c1-2-3-7-10-8-5-4-6-9-10;1-3-4(2)5/h2-9H2,1H3;3H,1H2,2H3.
What are the key properties of but-3-en-2-one;1-butylpiperidine?
but-3-en-2-one;1-butylpiperidine has a molecular weight of 211.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;1-butylpiperidine is sourced from PubChem (CID 70568063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).