1-(4-cyclopentylphenyl)-2-piperidin-1-ium-1-ylethanone;(Z)-4-hydroxy-4-oxobut-2-enoate

C22H29NO5 — CID 6435446

IUPAC1-(4-cyclopentylphenyl)-2-piperidin-1-ium-1-ylethanone;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C(C[NH+]1CCCCC1)c1ccc(C2CCCC2)cc1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C18H25NO.C4H4O4/c20-18(14-19-12-4-1-5-13-19)17-10-8-16(9-11-17)15-6-2-3-7-15;5-3(6)1-2-4(7)8/h8-11,15H,1-7,12-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPLPIIJJFOKDBIB-BTJKTKAUSA-N
MW387.48 g/mol
LogP0.97
Rot. Bonds6

About 1-(4-cyclopentylphenyl)-2-piperidin-1-ium-1-ylethanone;(Z)-4-hydroxy-4-oxobut-2-enoate

1-(4-cyclopentylphenyl)-2-piperidin-1-ium-1-ylethanone;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6435446) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-(4-cyclopentylphenyl)-2-piperidin-1-ium-1-ylethanone;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name1-(4-cyclopentylphenyl)-2-piperidin-1-ium-1-ylethanone;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6435446
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name1-(4-cyclopentylphenyl)-2-piperidin-1-ium-1-ylethanone;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C(C[NH+]1CCCCC1)c1ccc(C2CCCC2)cc1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C18H25NO.C4H4O4/c20-18(14-19-12-4-1-5-13-19)17-10-8-16(9-11-17)15-6-2-3-7-15;5-3(6)1-2-4(7)8/h8-11,15H,1-7,12-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPLPIIJJFOKDBIB-BTJKTKAUSA-N
XLogP0.97
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(4-cyclopentylphenyl)-2-piperidin-1-ium-1-ylethanone;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 1-(4-cyclopentylphenyl)-2-piperidin-1-ium-1-ylethanone;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6435446) is 1-(4-cyclopentylphenyl)-2-piperidin-1-ium-1-ylethanone;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 1-(4-cyclopentylphenyl)-2-piperidin-1-ium-1-ylethanone;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 1-(4-cyclopentylphenyl)-2-piperidin-1-ium-1-ylethanone;(Z)-4-hydroxy-4-oxobut-2-enoate is O=C(C[NH+]1CCCCC1)c1ccc(C2CCCC2)cc1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of 1-(4-cyclopentylphenyl)-2-piperidin-1-ium-1-ylethanone;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is PLPIIJJFOKDBIB-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H25NO.C4H4O4/c20-18(14-19-12-4-1-5-13-19)17-10-8-16(9-11-17)15-6-2-3-7-15;5-3(6)1-2-4(7)8/h8-11,15H,1-7,12-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-(4-cyclopentylphenyl)-2-piperidin-1-ium-1-ylethanone;(Z)-4-hydroxy-4-oxobut-2-enoate?
1-(4-cyclopentylphenyl)-2-piperidin-1-ium-1-ylethanone;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 387.48 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentylphenyl)-2-piperidin-1-ium-1-ylethanone;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6435446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).