1-(4-hydroxypiperidin-1-yl)-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one

C18H29NO2 — CID 90904324

IUPAC1-(4-hydroxypiperidin-1-yl)-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one
SMILESCC1=C(C)CC(CCCC(=O)N2CCC(O)CC2)=C(C)C1
InChIInChI=1S/C18H29NO2/c1-13-11-15(3)16(12-14(13)2)5-4-6-18(21)19-9-7-17(20)8-10-19/h17,20H,4-12H2,1-3H3
InChIKeyVMSXRXLZSXEBFE-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.59
Rot. Bonds4

About 1-(4-hydroxypiperidin-1-yl)-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one

1-(4-hydroxypiperidin-1-yl)-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one (PubChem CID 90904324) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-(4-hydroxypiperidin-1-yl)-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-hydroxypiperidin-1-yl)-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one
PubChem CID90904324
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name1-(4-hydroxypiperidin-1-yl)-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one
SMILESCC1=C(C)CC(CCCC(=O)N2CCC(O)CC2)=C(C)C1
InChIInChI=1S/C18H29NO2/c1-13-11-15(3)16(12-14(13)2)5-4-6-18(21)19-9-7-17(20)8-10-19/h17,20H,4-12H2,1-3H3
InChIKeyVMSXRXLZSXEBFE-UHFFFAOYSA-N
XLogP3.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Hydroxypiperidin-1-yl)octadec-9-en-1-one
CID 53830373
2-[4-(4-Hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 67110374
2-[4-(4-Hydroxypiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 67159857
(Z)-1-(4-hydroxypiperidin-1-yl)octadec-9-en-1-one
CID 67649047
1-(4-Hydroxypiperidin-1-yl)-6-(6-methylcyclohexa-1,3-dien-1-yl)hexan-1-one
CID 169232114
2-(Cyclohexen-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 63565360
2-(Cyclohexen-1-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 63565361
2-(cyclohexen-1-yl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide
CID 71917137
2-(Cyclohexen-1-yl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 72009046
2-(Cyclohexen-1-yl)-1-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone
CID 81908641
2-(cyclohexen-1-yl)-N-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide
CID 97062086
2-(cyclohexen-1-yl)-N-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide
CID 97062087

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxypiperidin-1-yl)-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one?
The IUPAC name of 1-(4-hydroxypiperidin-1-yl)-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one (CID 90904324) is 1-(4-hydroxypiperidin-1-yl)-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one.
What is the SMILES notation for 1-(4-hydroxypiperidin-1-yl)-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one?
The canonical SMILES for 1-(4-hydroxypiperidin-1-yl)-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one is CC1=C(C)CC(CCCC(=O)N2CCC(O)CC2)=C(C)C1.
What is the InChIKey of 1-(4-hydroxypiperidin-1-yl)-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one?
The InChIKey is VMSXRXLZSXEBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13-11-15(3)16(12-14(13)2)5-4-6-18(21)19-9-7-17(20)8-10-19/h17,20H,4-12H2,1-3H3.
What are the key properties of 1-(4-hydroxypiperidin-1-yl)-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one?
1-(4-hydroxypiperidin-1-yl)-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one has a molecular weight of 291.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxypiperidin-1-yl)-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one is sourced from PubChem (CID 90904324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).