1-ethenoxy-2,2,6,6-tetramethyl-4-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]piperidine

C31H41NO — CID 134486617

IUPAC1-ethenoxy-2,2,6,6-tetramethyl-4-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]piperidine
SMILESC=CCC/C=C/CCc1ccc(-c2ccc(C3CC(C)(C)N(OC=C)C(C)(C)C3)cc2)cc1
InChIInChI=1S/C31H41NO/c1-7-9-10-11-12-13-14-25-15-17-26(18-16-25)27-19-21-28(22-20-27)29-23-30(3,4)32(33-8-2)31(5,6)24-29/h7-8,11-12,15-22,29H,1-2,9-10,13-14,23-24H2,3-6H3/b12-11+
InChIKeySVIUYFYODXBPAI-VAWYXSNFSA-N
MW443.68 g/mol
LogP8.62
Rot. Bonds10

About 1-ethenoxy-2,2,6,6-tetramethyl-4-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]piperidine

1-ethenoxy-2,2,6,6-tetramethyl-4-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]piperidine (PubChem CID 134486617) has the molecular formula C31H41NO and a molecular weight of 443.68 g/mol. Its IUPAC name is 1-ethenoxy-2,2,6,6-tetramethyl-4-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]piperidine.

Molecular Properties

Compound Name1-ethenoxy-2,2,6,6-tetramethyl-4-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]piperidine
PubChem CID134486617
Molecular FormulaC31H41NO
Molecular Weight443.68 g/mol
Exact Mass443.32
IUPAC Name1-ethenoxy-2,2,6,6-tetramethyl-4-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]piperidine
SMILESC=CCC/C=C/CCc1ccc(-c2ccc(C3CC(C)(C)N(OC=C)C(C)(C)C3)cc2)cc1
InChIInChI=1S/C31H41NO/c1-7-9-10-11-12-13-14-25-15-17-26(18-16-25)27-19-21-28(22-20-27)29-23-30(3,4)32(33-8-2)31(5,6)24-29/h7-8,11-12,15-22,29H,1-2,9-10,13-14,23-24H2,3-6H3/b12-11+
InChIKeySVIUYFYODXBPAI-VAWYXSNFSA-N
XLogP8.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.68
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(4-but-3-enylphenyl)cyclohexyl]cyclohexyl]-1-heptoxy-2,2,6,6-tetramethylpiperidine
CID 134486545
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 158251328
1-butoxy-4-[4-[5-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-1,3-dioxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine
CID 134486441
1-but-3-enyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 161061804
1-propyl-4-[4-(3,3,4-trifluoro-4-methylcyclopentyl)phenyl]benzene
CID 122677235
1-pent-3-enyl-4-(4-pent-3-enylphenyl)benzene
CID 76695097
(4aR,6R,8aR)-2-methyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809526
1-[(E)-pent-3-enyl]-4-[4-[4-(4-propylphenyl)phenyl]cyclohex-2-en-1-yl]benzene
CID 140619230
2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864925
1-fluoro-4-(4-hepta-3,6-dienylphenyl)benzene
CID 72568917
4-[4-[(4-butylphenyl)methoxy]phenyl]-1,2,2,6,6-pentamethylpiperidine
CID 134486589
1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene
CID 54302814

Frequently Asked Questions

What is the IUPAC name of 1-ethenoxy-2,2,6,6-tetramethyl-4-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]piperidine?
The IUPAC name of 1-ethenoxy-2,2,6,6-tetramethyl-4-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]piperidine (CID 134486617) is 1-ethenoxy-2,2,6,6-tetramethyl-4-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]piperidine.
What is the SMILES notation for 1-ethenoxy-2,2,6,6-tetramethyl-4-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]piperidine?
The canonical SMILES for 1-ethenoxy-2,2,6,6-tetramethyl-4-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]piperidine is C=CCC/C=C/CCc1ccc(-c2ccc(C3CC(C)(C)N(OC=C)C(C)(C)C3)cc2)cc1.
What is the InChIKey of 1-ethenoxy-2,2,6,6-tetramethyl-4-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]piperidine?
The InChIKey is SVIUYFYODXBPAI-VAWYXSNFSA-N. The full InChI is InChI=1S/C31H41NO/c1-7-9-10-11-12-13-14-25-15-17-26(18-16-25)27-19-21-28(22-20-27)29-23-30(3,4)32(33-8-2)31(5,6)24-29/h7-8,11-12,15-22,29H,1-2,9-10,13-14,23-24H2,3-6H3/b12-11+.
What are the key properties of 1-ethenoxy-2,2,6,6-tetramethyl-4-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]piperidine?
1-ethenoxy-2,2,6,6-tetramethyl-4-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]piperidine has a molecular weight of 443.68 g/mol, XLogP of 8.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxy-2,2,6,6-tetramethyl-4-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]piperidine is sourced from PubChem (CID 134486617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).