2,6-diethyl-2,3,6-trimethyl-4-octadecoxy-1-prop-2-enylpiperidine

C33H65NO — CID 21330494

IUPAC2,6-diethyl-2,3,6-trimethyl-4-octadecoxy-1-prop-2-enylpiperidine
SMILESC=CCN1C(C)(CC)CC(OCCCCCCCCCCCCCCCCCC)C(C)C1(C)CC
InChIInChI=1S/C33H65NO/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-35-31-29-32(6,10-3)34(27-9-2)33(7,11-4)30(31)5/h9,30-31H,2,8,10-29H2,1,3-7H3
InChIKeyGRMGCCFVHHHBLH-UHFFFAOYSA-N
MW491.89 g/mol
LogP10.50
Rot. Bonds22

About 2,6-diethyl-2,3,6-trimethyl-4-octadecoxy-1-prop-2-enylpiperidine

2,6-diethyl-2,3,6-trimethyl-4-octadecoxy-1-prop-2-enylpiperidine (PubChem CID 21330494) has the molecular formula C33H65NO and a molecular weight of 491.89 g/mol. Its IUPAC name is 2,6-diethyl-2,3,6-trimethyl-4-octadecoxy-1-prop-2-enylpiperidine.

Molecular Properties

Compound Name2,6-diethyl-2,3,6-trimethyl-4-octadecoxy-1-prop-2-enylpiperidine
PubChem CID21330494
Molecular FormulaC33H65NO
Molecular Weight491.89 g/mol
Exact Mass491.51
IUPAC Name2,6-diethyl-2,3,6-trimethyl-4-octadecoxy-1-prop-2-enylpiperidine
SMILESC=CCN1C(C)(CC)CC(OCCCCCCCCCCCCCCCCCC)C(C)C1(C)CC
InChIInChI=1S/C33H65NO/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-35-31-29-32(6,10-3)34(27-9-2)33(7,11-4)30(31)5/h9,30-31H,2,8,10-29H2,1,3-7H3
InChIKeyGRMGCCFVHHHBLH-UHFFFAOYSA-N
XLogP10.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.89
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-diethyl-2,3,6-trimethyl-4-octadecoxy-1-prop-2-enylpiperidine?
The IUPAC name of 2,6-diethyl-2,3,6-trimethyl-4-octadecoxy-1-prop-2-enylpiperidine (CID 21330494) is 2,6-diethyl-2,3,6-trimethyl-4-octadecoxy-1-prop-2-enylpiperidine.
What is the SMILES notation for 2,6-diethyl-2,3,6-trimethyl-4-octadecoxy-1-prop-2-enylpiperidine?
The canonical SMILES for 2,6-diethyl-2,3,6-trimethyl-4-octadecoxy-1-prop-2-enylpiperidine is C=CCN1C(C)(CC)CC(OCCCCCCCCCCCCCCCCCC)C(C)C1(C)CC.
What is the InChIKey of 2,6-diethyl-2,3,6-trimethyl-4-octadecoxy-1-prop-2-enylpiperidine?
The InChIKey is GRMGCCFVHHHBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65NO/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-35-31-29-32(6,10-3)34(27-9-2)33(7,11-4)30(31)5/h9,30-31H,2,8,10-29H2,1,3-7H3.
What are the key properties of 2,6-diethyl-2,3,6-trimethyl-4-octadecoxy-1-prop-2-enylpiperidine?
2,6-diethyl-2,3,6-trimethyl-4-octadecoxy-1-prop-2-enylpiperidine has a molecular weight of 491.89 g/mol, XLogP of 10.50, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethyl-2,3,6-trimethyl-4-octadecoxy-1-prop-2-enylpiperidine is sourced from PubChem (CID 21330494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).