1-[4-(3-methylbut-1-en-2-yl)piperidin-1-yl]ethanone

C12H21NO — CID 58691726

IUPAC1-[4-(3-methylbut-1-en-2-yl)piperidin-1-yl]ethanone
SMILESC=C(C(C)C)C1CCN(C(C)=O)CC1
InChIInChI=1S/C12H21NO/c1-9(2)10(3)12-5-7-13(8-6-12)11(4)14/h9,12H,3,5-8H2,1-2,4H3
InChIKeyCCQUESHXINILAG-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.46
Rot. Bonds2

About 1-[4-(3-methylbut-1-en-2-yl)piperidin-1-yl]ethanone

1-[4-(3-methylbut-1-en-2-yl)piperidin-1-yl]ethanone (PubChem CID 58691726) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-[4-(3-methylbut-1-en-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-methylbut-1-en-2-yl)piperidin-1-yl]ethanone
PubChem CID58691726
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-[4-(3-methylbut-1-en-2-yl)piperidin-1-yl]ethanone
SMILESC=C(C(C)C)C1CCN(C(C)=O)CC1
InChIInChI=1S/C12H21NO/c1-9(2)10(3)12-5-7-13(8-6-12)11(4)14/h9,12H,3,5-8H2,1-2,4H3
InChIKeyCCQUESHXINILAG-UHFFFAOYSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbut-1-en-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-methylbut-1-en-2-yl)piperidin-1-yl]ethanone (CID 58691726) is 1-[4-(3-methylbut-1-en-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-methylbut-1-en-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-methylbut-1-en-2-yl)piperidin-1-yl]ethanone is C=C(C(C)C)C1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-(3-methylbut-1-en-2-yl)piperidin-1-yl]ethanone?
The InChIKey is CCQUESHXINILAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(2)10(3)12-5-7-13(8-6-12)11(4)14/h9,12H,3,5-8H2,1-2,4H3.
What are the key properties of 1-[4-(3-methylbut-1-en-2-yl)piperidin-1-yl]ethanone?
1-[4-(3-methylbut-1-en-2-yl)piperidin-1-yl]ethanone has a molecular weight of 195.31 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbut-1-en-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 58691726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).