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

C12H21NO — CID 114472636

IUPAC1-[1-(3-methylbut-3-enyl)piperidin-2-yl]ethanone
SMILESC=C(C)CCN1CCCCC1C(C)=O
InChIInChI=1S/C12H21NO/c1-10(2)7-9-13-8-5-4-6-12(13)11(3)14/h12H,1,4-9H2,2-3H3
InChIKeyBLEPMAPKNYJVQT-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.40
Rot. Bonds4

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

1-[1-(3-methylbut-3-enyl)piperidin-2-yl]ethanone (PubChem CID 114472636) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-[1-(3-methylbut-3-enyl)piperidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-methylbut-3-enyl)piperidin-2-yl]ethanone
PubChem CID114472636
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-[1-(3-methylbut-3-enyl)piperidin-2-yl]ethanone
SMILESC=C(C)CCN1CCCCC1C(C)=O
InChIInChI=1S/C12H21NO/c1-10(2)7-9-13-8-5-4-6-12(13)11(3)14/h12H,1,4-9H2,2-3H3
InChIKeyBLEPMAPKNYJVQT-UHFFFAOYSA-N
XLogP2.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[1-(3-methylbut-3-enyl)piperidin-2-yl]ethanone?
The IUPAC name of 1-[1-(3-methylbut-3-enyl)piperidin-2-yl]ethanone (CID 114472636) is 1-[1-(3-methylbut-3-enyl)piperidin-2-yl]ethanone.
What is the SMILES notation for 1-[1-(3-methylbut-3-enyl)piperidin-2-yl]ethanone?
The canonical SMILES for 1-[1-(3-methylbut-3-enyl)piperidin-2-yl]ethanone is C=C(C)CCN1CCCCC1C(C)=O.
What is the InChIKey of 1-[1-(3-methylbut-3-enyl)piperidin-2-yl]ethanone?
The InChIKey is BLEPMAPKNYJVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-10(2)7-9-13-8-5-4-6-12(13)11(3)14/h12H,1,4-9H2,2-3H3.
What are the key properties of 1-[1-(3-methylbut-3-enyl)piperidin-2-yl]ethanone?
1-[1-(3-methylbut-3-enyl)piperidin-2-yl]ethanone has a molecular weight of 195.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylbut-3-enyl)piperidin-2-yl]ethanone is sourced from PubChem (CID 114472636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).