[(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-yl] acetate

C19H31NO2 — CID 71578973

IUPAC[(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-yl] acetate
SMILESCCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](OC(C)=O)[C@H](C)N1C
InChIInChI=1S/C19H31NO2/c1-5-6-7-8-9-10-11-12-13-18-14-15-19(22-17(3)21)16(2)20(18)4/h8-13,16,18-19H,5-7,14-15H2,1-4H3/b9-8+,11-10+,13-12+/t16-,18+,19+/m0/s1
InChIKeyJMQLJAPSKRBPMT-YFKNEZHJSA-N
MW305.46 g/mol
LogP4.26
Rot. Bonds7

About [(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-yl] acetate

[(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-yl] acetate (PubChem CID 71578973) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is [(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-yl] acetate
PubChem CID71578973
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name[(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-yl] acetate
SMILESCCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](OC(C)=O)[C@H](C)N1C
InChIInChI=1S/C19H31NO2/c1-5-6-7-8-9-10-11-12-13-18-14-15-19(22-17(3)21)16(2)20(18)4/h8-13,16,18-19H,5-7,14-15H2,1-4H3/b9-8+,11-10+,13-12+/t16-,18+,19+/m0/s1
InChIKeyJMQLJAPSKRBPMT-YFKNEZHJSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-yl] acetate?
The IUPAC name of [(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-yl] acetate (CID 71578973) is [(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-yl] acetate.
What is the SMILES notation for [(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-yl] acetate?
The canonical SMILES for [(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-yl] acetate is CCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](OC(C)=O)[C@H](C)N1C.
What is the InChIKey of [(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-yl] acetate?
The InChIKey is JMQLJAPSKRBPMT-YFKNEZHJSA-N. The full InChI is InChI=1S/C19H31NO2/c1-5-6-7-8-9-10-11-12-13-18-14-15-19(22-17(3)21)16(2)20(18)4/h8-13,16,18-19H,5-7,14-15H2,1-4H3/b9-8+,11-10+,13-12+/t16-,18+,19+/m0/s1.
What are the key properties of [(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-yl] acetate?
[(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-yl] acetate has a molecular weight of 305.46 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-yl] acetate is sourced from PubChem (CID 71578973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).