(2R,3S,5S,6R)-2-deca-3,4,9-trienyl-3,5-dimethyl-6-(2-methylprop-2-enyl)piperidine

C21H35N — CID 134951790

IUPAC(2R,3S,5S,6R)-2-deca-3,4,9-trienyl-3,5-dimethyl-6-(2-methylprop-2-enyl)piperidine
SMILESC=CCCCC=C=CCC[C@H]1N[C@H](CC(=C)C)[C@@H](C)C[C@@H]1C
InChIInChI=1S/C21H35N/c1-6-7-8-9-10-11-12-13-14-20-18(4)16-19(5)21(22-20)15-17(2)3/h6,10,12,18-22H,1-2,7-9,13-16H2,3-5H3/t11?,18-,19-,20+,21+/m0/s1
InChIKeyCKTKATBPDKZYQF-QHFWIAPESA-N
MW301.52 g/mol
LogP5.80
Rot. Bonds9

About (2R,3S,5S,6R)-2-deca-3,4,9-trienyl-3,5-dimethyl-6-(2-methylprop-2-enyl)piperidine

(2R,3S,5S,6R)-2-deca-3,4,9-trienyl-3,5-dimethyl-6-(2-methylprop-2-enyl)piperidine (PubChem CID 134951790) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is (2R,3S,5S,6R)-2-deca-3,4,9-trienyl-3,5-dimethyl-6-(2-methylprop-2-enyl)piperidine.

Molecular Properties

Compound Name(2R,3S,5S,6R)-2-deca-3,4,9-trienyl-3,5-dimethyl-6-(2-methylprop-2-enyl)piperidine
PubChem CID134951790
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name(2R,3S,5S,6R)-2-deca-3,4,9-trienyl-3,5-dimethyl-6-(2-methylprop-2-enyl)piperidine
SMILESC=CCCCC=C=CCC[C@H]1N[C@H](CC(=C)C)[C@@H](C)C[C@@H]1C
InChIInChI=1S/C21H35N/c1-6-7-8-9-10-11-12-13-14-20-18(4)16-19(5)21(22-20)15-17(2)3/h6,10,12,18-22H,1-2,7-9,13-16H2,3-5H3/t11?,18-,19-,20+,21+/m0/s1
InChIKeyCKTKATBPDKZYQF-QHFWIAPESA-N
XLogP5.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2R,3S,5S,6R)-2-deca-3,4,9-trienyl-3,5-dimethyl-6-(2-methylprop-2-enyl)piperidine?
The IUPAC name of (2R,3S,5S,6R)-2-deca-3,4,9-trienyl-3,5-dimethyl-6-(2-methylprop-2-enyl)piperidine (CID 134951790) is (2R,3S,5S,6R)-2-deca-3,4,9-trienyl-3,5-dimethyl-6-(2-methylprop-2-enyl)piperidine.
What is the SMILES notation for (2R,3S,5S,6R)-2-deca-3,4,9-trienyl-3,5-dimethyl-6-(2-methylprop-2-enyl)piperidine?
The canonical SMILES for (2R,3S,5S,6R)-2-deca-3,4,9-trienyl-3,5-dimethyl-6-(2-methylprop-2-enyl)piperidine is C=CCCCC=C=CCC[C@H]1N[C@H](CC(=C)C)[C@@H](C)C[C@@H]1C.
What is the InChIKey of (2R,3S,5S,6R)-2-deca-3,4,9-trienyl-3,5-dimethyl-6-(2-methylprop-2-enyl)piperidine?
The InChIKey is CKTKATBPDKZYQF-QHFWIAPESA-N. The full InChI is InChI=1S/C21H35N/c1-6-7-8-9-10-11-12-13-14-20-18(4)16-19(5)21(22-20)15-17(2)3/h6,10,12,18-22H,1-2,7-9,13-16H2,3-5H3/t11?,18-,19-,20+,21+/m0/s1.
What are the key properties of (2R,3S,5S,6R)-2-deca-3,4,9-trienyl-3,5-dimethyl-6-(2-methylprop-2-enyl)piperidine?
(2R,3S,5S,6R)-2-deca-3,4,9-trienyl-3,5-dimethyl-6-(2-methylprop-2-enyl)piperidine has a molecular weight of 301.52 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S,6R)-2-deca-3,4,9-trienyl-3,5-dimethyl-6-(2-methylprop-2-enyl)piperidine is sourced from PubChem (CID 134951790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).