4,8-dimethyl-1-(1-propylpiperidin-4-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one

C29H45NO — CID 91220159

IUPAC4,8-dimethyl-1-(1-propylpiperidin-4-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
SMILESCCCN1CCC(CC(=O)C=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)CC1
InChIInChI=1S/C29H45NO/c1-7-18-30-19-15-26(16-20-30)22-27(31)21-24(3)11-8-10-23(2)13-14-28-25(4)12-9-17-29(28,5)6/h8,10-11,13-14,21,26H,7,9,12,15-20,22H2,1-6H3
InChIKeySZNIMWQMFOZKBU-UHFFFAOYSA-N
MW423.69 g/mol
LogP7.60
Rot. Bonds9

About 4,8-dimethyl-1-(1-propylpiperidin-4-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one

4,8-dimethyl-1-(1-propylpiperidin-4-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one (PubChem CID 91220159) has the molecular formula C29H45NO and a molecular weight of 423.69 g/mol. Its IUPAC name is 4,8-dimethyl-1-(1-propylpiperidin-4-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one.

Molecular Properties

Compound Name4,8-dimethyl-1-(1-propylpiperidin-4-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
PubChem CID91220159
Molecular FormulaC29H45NO
Molecular Weight423.69 g/mol
Exact Mass423.35
IUPAC Name4,8-dimethyl-1-(1-propylpiperidin-4-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
SMILESCCCN1CCC(CC(=O)C=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)CC1
InChIInChI=1S/C29H45NO/c1-7-18-30-19-15-26(16-20-30)22-27(31)21-24(3)11-8-10-23(2)13-14-28-25(4)12-9-17-29(28,5)6/h8,10-11,13-14,21,26H,7,9,12,15-20,22H2,1-6H3
InChIKeySZNIMWQMFOZKBU-UHFFFAOYSA-N
XLogP7.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.69
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4-Fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone
CID 71129958
8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one
CID 143108579
[4-(5-Fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-(5-methylhexyl)piperidin-3-yl]-(2-methylcyclohexa-1,3-dien-1-yl)methanone
CID 145514914
2-(1-Methylpiperidin-4-yl)cyclohepta-2,4,6-trien-1-one
CID 44382755
3-(1-Propyl-piperidin-3-yl)-cyclohex-2-enone
CID 9964524
2,6-Ditert-butyl-4-(piperidin-1-ylmethylidene)cyclohexa-2,5-dien-1-one
CID 10709452
(2E,4E)-1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one
CID 19867255
6-Ethyl-3-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]cyclohexa-2,4-dien-1-one iodide
CID 20262495
6-Butyl-3-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]cyclohexa-2,4-dien-1-one iodide
CID 20262498
6-Hexyl-3-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]cyclohexa-2,4-dien-1-one iodide
CID 20262526
N-[5-(trans-4-heptylcyclohexyl)-2-methyl-5-oxo-1,3-pentadienyl]piperidine
CID 54440467
2,7,9-Trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one
CID 57275100

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-1-(1-propylpiperidin-4-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one?
The IUPAC name of 4,8-dimethyl-1-(1-propylpiperidin-4-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one (CID 91220159) is 4,8-dimethyl-1-(1-propylpiperidin-4-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one.
What is the SMILES notation for 4,8-dimethyl-1-(1-propylpiperidin-4-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one?
The canonical SMILES for 4,8-dimethyl-1-(1-propylpiperidin-4-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one is CCCN1CCC(CC(=O)C=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)CC1.
What is the InChIKey of 4,8-dimethyl-1-(1-propylpiperidin-4-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one?
The InChIKey is SZNIMWQMFOZKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO/c1-7-18-30-19-15-26(16-20-30)22-27(31)21-24(3)11-8-10-23(2)13-14-28-25(4)12-9-17-29(28,5)6/h8,10-11,13-14,21,26H,7,9,12,15-20,22H2,1-6H3.
What are the key properties of 4,8-dimethyl-1-(1-propylpiperidin-4-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one?
4,8-dimethyl-1-(1-propylpiperidin-4-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one has a molecular weight of 423.69 g/mol, XLogP of 7.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-1-(1-propylpiperidin-4-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one is sourced from PubChem (CID 91220159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).