2,2,6,6-tetramethyl-1-[(E)-pent-3-enyl]-4-[4-[4-(4-propoxycyclohexen-1-yl)phenyl]phenyl]piperidine

C35H49NO — CID 134486412

IUPAC2,2,6,6-tetramethyl-1-[(E)-pent-3-enyl]-4-[4-[4-(4-propoxycyclohexen-1-yl)phenyl]phenyl]piperidine
SMILESC/C=C/CCN1C(C)(C)CC(c2ccc(-c3ccc(C4=CCC(OCCC)CC4)cc3)cc2)CC1(C)C
InChIInChI=1S/C35H49NO/c1-7-9-10-23-36-34(3,4)25-32(26-35(36,5)6)31-17-15-28(16-18-31)27-11-13-29(14-12-27)30-19-21-33(22-20-30)37-24-8-2/h7,9,11-19,32-33H,8,10,20-26H2,1-6H3/b9-7+
InChIKeyKPRGBLVUZXXYNN-VQHVLOKHSA-N
MW499.78 g/mol
LogP9.42
Rot. Bonds9

About 2,2,6,6-tetramethyl-1-[(E)-pent-3-enyl]-4-[4-[4-(4-propoxycyclohexen-1-yl)phenyl]phenyl]piperidine

2,2,6,6-tetramethyl-1-[(E)-pent-3-enyl]-4-[4-[4-(4-propoxycyclohexen-1-yl)phenyl]phenyl]piperidine (PubChem CID 134486412) has the molecular formula C35H49NO and a molecular weight of 499.78 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-1-[(E)-pent-3-enyl]-4-[4-[4-(4-propoxycyclohexen-1-yl)phenyl]phenyl]piperidine.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-1-[(E)-pent-3-enyl]-4-[4-[4-(4-propoxycyclohexen-1-yl)phenyl]phenyl]piperidine
PubChem CID134486412
Molecular FormulaC35H49NO
Molecular Weight499.78 g/mol
Exact Mass499.38
IUPAC Name2,2,6,6-tetramethyl-1-[(E)-pent-3-enyl]-4-[4-[4-(4-propoxycyclohexen-1-yl)phenyl]phenyl]piperidine
SMILESC/C=C/CCN1C(C)(C)CC(c2ccc(-c3ccc(C4=CCC(OCCC)CC4)cc3)cc2)CC1(C)C
InChIInChI=1S/C35H49NO/c1-7-9-10-23-36-34(3,4)25-32(26-35(36,5)6)31-17-15-28(16-18-31)27-11-13-29(14-12-27)30-19-21-33(22-20-30)37-24-8-2/h7,9,11-19,32-33H,8,10,20-26H2,1-6H3/b9-7+
InChIKeyKPRGBLVUZXXYNN-VQHVLOKHSA-N
XLogP9.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.78
LogP ≤ 59.42
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 2,2,6,6-tetramethyl-1-[(E)-pent-3-enyl]-4-[4-[4-(4-propoxycyclohexen-1-yl)phenyl]phenyl]piperidine?
The IUPAC name of 2,2,6,6-tetramethyl-1-[(E)-pent-3-enyl]-4-[4-[4-(4-propoxycyclohexen-1-yl)phenyl]phenyl]piperidine (CID 134486412) is 2,2,6,6-tetramethyl-1-[(E)-pent-3-enyl]-4-[4-[4-(4-propoxycyclohexen-1-yl)phenyl]phenyl]piperidine.
What is the SMILES notation for 2,2,6,6-tetramethyl-1-[(E)-pent-3-enyl]-4-[4-[4-(4-propoxycyclohexen-1-yl)phenyl]phenyl]piperidine?
The canonical SMILES for 2,2,6,6-tetramethyl-1-[(E)-pent-3-enyl]-4-[4-[4-(4-propoxycyclohexen-1-yl)phenyl]phenyl]piperidine is C/C=C/CCN1C(C)(C)CC(c2ccc(-c3ccc(C4=CCC(OCCC)CC4)cc3)cc2)CC1(C)C.
What is the InChIKey of 2,2,6,6-tetramethyl-1-[(E)-pent-3-enyl]-4-[4-[4-(4-propoxycyclohexen-1-yl)phenyl]phenyl]piperidine?
The InChIKey is KPRGBLVUZXXYNN-VQHVLOKHSA-N. The full InChI is InChI=1S/C35H49NO/c1-7-9-10-23-36-34(3,4)25-32(26-35(36,5)6)31-17-15-28(16-18-31)27-11-13-29(14-12-27)30-19-21-33(22-20-30)37-24-8-2/h7,9,11-19,32-33H,8,10,20-26H2,1-6H3/b9-7+.
What are the key properties of 2,2,6,6-tetramethyl-1-[(E)-pent-3-enyl]-4-[4-[4-(4-propoxycyclohexen-1-yl)phenyl]phenyl]piperidine?
2,2,6,6-tetramethyl-1-[(E)-pent-3-enyl]-4-[4-[4-(4-propoxycyclohexen-1-yl)phenyl]phenyl]piperidine has a molecular weight of 499.78 g/mol, XLogP of 9.42, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-1-[(E)-pent-3-enyl]-4-[4-[4-(4-propoxycyclohexen-1-yl)phenyl]phenyl]piperidine is sourced from PubChem (CID 134486412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).