4-cyclobut-2-en-1-yl-1-piperidin-1-ylhept-6-en-3-one

C16H25NO — CID 142186988

IUPAC4-cyclobut-2-en-1-yl-1-piperidin-1-ylhept-6-en-3-one
SMILESC=CCC(C(=O)CCN1CCCCC1)C1C=CC1
InChIInChI=1S/C16H25NO/c1-2-7-15(14-8-6-9-14)16(18)10-13-17-11-4-3-5-12-17/h2,6,8,14-15H,1,3-5,7,9-13H2
InChIKeyMQCIGQXLFYJNEK-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.20
Rot. Bonds7

About 4-cyclobut-2-en-1-yl-1-piperidin-1-ylhept-6-en-3-one

4-cyclobut-2-en-1-yl-1-piperidin-1-ylhept-6-en-3-one (PubChem CID 142186988) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-cyclobut-2-en-1-yl-1-piperidin-1-ylhept-6-en-3-one.

Molecular Properties

Compound Name4-cyclobut-2-en-1-yl-1-piperidin-1-ylhept-6-en-3-one
PubChem CID142186988
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4-cyclobut-2-en-1-yl-1-piperidin-1-ylhept-6-en-3-one
SMILESC=CCC(C(=O)CCN1CCCCC1)C1C=CC1
InChIInChI=1S/C16H25NO/c1-2-7-15(14-8-6-9-14)16(18)10-13-17-11-4-3-5-12-17/h2,6,8,14-15H,1,3-5,7,9-13H2
InChIKeyMQCIGQXLFYJNEK-UHFFFAOYSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(Piperidin-1-ylmethyl)cyclohept-2-en-1-one
CID 134855119
6-(Piperidin-1-ylmethyl)cyclohex-2-en-1-one
CID 101419248
1,3-Bis(prop-2-enyl)piperidin-4-one
CID 14916625
1-Cyclohex-3-en-1-yl-2-piperidin-1-ylethanone
CID 54493446
(E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one
CID 59106061
(E)-1-(1-ethylpiperidin-3-yl)-4-methylpent-2-en-1-one
CID 59160803
1-Pentyl-3-prop-2-enylpiperidin-4-one
CID 68718418
1,2,2,3-Tetrakis(prop-2-enyl)piperidin-4-one
CID 70395801
1-(2-Bicyclo[4.2.0]oct-7-enyl)-3-piperidin-1-ylpropan-1-one
CID 89351585
1-(1-Methylpiperidin-3-yl)but-2-en-1-one
CID 91263737
1-[(2-Methylcyclohex-3-en-1-yl)methyl]piperidin-4-one
CID 123759959
4-ethyl-1-[methyl-[(Z)-3-methylhex-4-enyl]amino]hexan-3-one
CID 129055437

Frequently Asked Questions

What is the IUPAC name of 4-cyclobut-2-en-1-yl-1-piperidin-1-ylhept-6-en-3-one?
The IUPAC name of 4-cyclobut-2-en-1-yl-1-piperidin-1-ylhept-6-en-3-one (CID 142186988) is 4-cyclobut-2-en-1-yl-1-piperidin-1-ylhept-6-en-3-one.
What is the SMILES notation for 4-cyclobut-2-en-1-yl-1-piperidin-1-ylhept-6-en-3-one?
The canonical SMILES for 4-cyclobut-2-en-1-yl-1-piperidin-1-ylhept-6-en-3-one is C=CCC(C(=O)CCN1CCCCC1)C1C=CC1.
What is the InChIKey of 4-cyclobut-2-en-1-yl-1-piperidin-1-ylhept-6-en-3-one?
The InChIKey is MQCIGQXLFYJNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-2-7-15(14-8-6-9-14)16(18)10-13-17-11-4-3-5-12-17/h2,6,8,14-15H,1,3-5,7,9-13H2.
What are the key properties of 4-cyclobut-2-en-1-yl-1-piperidin-1-ylhept-6-en-3-one?
4-cyclobut-2-en-1-yl-1-piperidin-1-ylhept-6-en-3-one has a molecular weight of 247.38 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobut-2-en-1-yl-1-piperidin-1-ylhept-6-en-3-one is sourced from PubChem (CID 142186988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).