1-[4-(4-methylcyclohepta-1,3,5-trien-1-yl)but-2-enyl]piperidin-4-one

C17H23NO — CID 142841829

IUPAC1-[4-(4-methylcyclohepta-1,3,5-trien-1-yl)but-2-enyl]piperidin-4-one
SMILESCC1=CC=C(CC=CCN2CCC(=O)CC2)CC=C1
InChIInChI=1S/C17H23NO/c1-15-5-4-7-16(9-8-15)6-2-3-12-18-13-10-17(19)11-14-18/h2-5,8-9H,6-7,10-14H2,1H3
InChIKeyLTWNBCWGARKDPB-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.43
Rot. Bonds4

About 1-[4-(4-methylcyclohepta-1,3,5-trien-1-yl)but-2-enyl]piperidin-4-one

1-[4-(4-methylcyclohepta-1,3,5-trien-1-yl)but-2-enyl]piperidin-4-one (PubChem CID 142841829) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[4-(4-methylcyclohepta-1,3,5-trien-1-yl)but-2-enyl]piperidin-4-one.

Molecular Properties

Compound Name1-[4-(4-methylcyclohepta-1,3,5-trien-1-yl)but-2-enyl]piperidin-4-one
PubChem CID142841829
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-[4-(4-methylcyclohepta-1,3,5-trien-1-yl)but-2-enyl]piperidin-4-one
SMILESCC1=CC=C(CC=CCN2CCC(=O)CC2)CC=C1
InChIInChI=1S/C17H23NO/c1-15-5-4-7-16(9-8-15)6-2-3-12-18-13-10-17(19)11-14-18/h2-5,8-9H,6-7,10-14H2,1H3
InChIKeyLTWNBCWGARKDPB-UHFFFAOYSA-N
XLogP3.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.43
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-[4-(4-methylcyclohepta-1,3,5-trien-1-yl)but-2-enyl]piperidin-4-one?
The IUPAC name of 1-[4-(4-methylcyclohepta-1,3,5-trien-1-yl)but-2-enyl]piperidin-4-one (CID 142841829) is 1-[4-(4-methylcyclohepta-1,3,5-trien-1-yl)but-2-enyl]piperidin-4-one.
What is the SMILES notation for 1-[4-(4-methylcyclohepta-1,3,5-trien-1-yl)but-2-enyl]piperidin-4-one?
The canonical SMILES for 1-[4-(4-methylcyclohepta-1,3,5-trien-1-yl)but-2-enyl]piperidin-4-one is CC1=CC=C(CC=CCN2CCC(=O)CC2)CC=C1.
What is the InChIKey of 1-[4-(4-methylcyclohepta-1,3,5-trien-1-yl)but-2-enyl]piperidin-4-one?
The InChIKey is LTWNBCWGARKDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-15-5-4-7-16(9-8-15)6-2-3-12-18-13-10-17(19)11-14-18/h2-5,8-9H,6-7,10-14H2,1H3.
What are the key properties of 1-[4-(4-methylcyclohepta-1,3,5-trien-1-yl)but-2-enyl]piperidin-4-one?
1-[4-(4-methylcyclohepta-1,3,5-trien-1-yl)but-2-enyl]piperidin-4-one has a molecular weight of 257.38 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylcyclohepta-1,3,5-trien-1-yl)but-2-enyl]piperidin-4-one is sourced from PubChem (CID 142841829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).