(3S)-2-[(2E,4E)-5-hydroxy-2-methylpenta-2,4-dienyl]-1,3-dimethylpiperidin-3-ol

C13H23NO2 — CID 130467443

IUPAC(3S)-2-[(2E,4E)-5-hydroxy-2-methylpenta-2,4-dienyl]-1,3-dimethylpiperidin-3-ol
SMILESC/C(=C\C=C\O)CC1N(C)CCC[C@]1(C)O
InChIInChI=1S/C13H23NO2/c1-11(6-4-9-15)10-12-13(2,16)7-5-8-14(12)3/h4,6,9,12,15-16H,5,7-8,10H2,1-3H3/b9-4+,11-6+/t12?,13-/m0/s1
InChIKeyRCVZJFJODIZQOM-JQILCSBZSA-N
MW225.33 g/mol
LogP2.24
Rot. Bonds3

About (3S)-2-[(2E,4E)-5-hydroxy-2-methylpenta-2,4-dienyl]-1,3-dimethylpiperidin-3-ol

(3S)-2-[(2E,4E)-5-hydroxy-2-methylpenta-2,4-dienyl]-1,3-dimethylpiperidin-3-ol (PubChem CID 130467443) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (3S)-2-[(2E,4E)-5-hydroxy-2-methylpenta-2,4-dienyl]-1,3-dimethylpiperidin-3-ol.

Molecular Properties

Compound Name(3S)-2-[(2E,4E)-5-hydroxy-2-methylpenta-2,4-dienyl]-1,3-dimethylpiperidin-3-ol
PubChem CID130467443
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(3S)-2-[(2E,4E)-5-hydroxy-2-methylpenta-2,4-dienyl]-1,3-dimethylpiperidin-3-ol
SMILESC/C(=C\C=C\O)CC1N(C)CCC[C@]1(C)O
InChIInChI=1S/C13H23NO2/c1-11(6-4-9-15)10-12-13(2,16)7-5-8-14(12)3/h4,6,9,12,15-16H,5,7-8,10H2,1-3H3/b9-4+,11-6+/t12?,13-/m0/s1
InChIKeyRCVZJFJODIZQOM-JQILCSBZSA-N
XLogP2.24
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2E,4E)-5-hydroxy-2-methylpenta-2,4-dienyl]-1,3-dimethylpiperidin-3-ol?
The IUPAC name of (3S)-2-[(2E,4E)-5-hydroxy-2-methylpenta-2,4-dienyl]-1,3-dimethylpiperidin-3-ol (CID 130467443) is (3S)-2-[(2E,4E)-5-hydroxy-2-methylpenta-2,4-dienyl]-1,3-dimethylpiperidin-3-ol.
What is the SMILES notation for (3S)-2-[(2E,4E)-5-hydroxy-2-methylpenta-2,4-dienyl]-1,3-dimethylpiperidin-3-ol?
The canonical SMILES for (3S)-2-[(2E,4E)-5-hydroxy-2-methylpenta-2,4-dienyl]-1,3-dimethylpiperidin-3-ol is C/C(=C\C=C\O)CC1N(C)CCC[C@]1(C)O.
What is the InChIKey of (3S)-2-[(2E,4E)-5-hydroxy-2-methylpenta-2,4-dienyl]-1,3-dimethylpiperidin-3-ol?
The InChIKey is RCVZJFJODIZQOM-JQILCSBZSA-N. The full InChI is InChI=1S/C13H23NO2/c1-11(6-4-9-15)10-12-13(2,16)7-5-8-14(12)3/h4,6,9,12,15-16H,5,7-8,10H2,1-3H3/b9-4+,11-6+/t12?,13-/m0/s1.
What are the key properties of (3S)-2-[(2E,4E)-5-hydroxy-2-methylpenta-2,4-dienyl]-1,3-dimethylpiperidin-3-ol?
(3S)-2-[(2E,4E)-5-hydroxy-2-methylpenta-2,4-dienyl]-1,3-dimethylpiperidin-3-ol has a molecular weight of 225.33 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2E,4E)-5-hydroxy-2-methylpenta-2,4-dienyl]-1,3-dimethylpiperidin-3-ol is sourced from PubChem (CID 130467443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).