[(3R,4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperidin-3-yl]methanol

C13H21NO — CID 142172427

IUPAC[(3R,4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperidin-3-yl]methanol
SMILESC=C/C=C\C=C(/C)[C@H]1CCNC[C@@H]1CO
InChIInChI=1S/C13H21NO/c1-3-4-5-6-11(2)13-7-8-14-9-12(13)10-15/h3-6,12-15H,1,7-10H2,2H3/b5-4-,11-6+/t12-,13-/m1/s1
InChIKeyKTGWKERIGMAKFX-GCQUGOGZSA-N
MW207.32 g/mol
LogP1.89
Rot. Bonds4

About [(3R,4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperidin-3-yl]methanol

[(3R,4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperidin-3-yl]methanol (PubChem CID 142172427) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is [(3R,4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperidin-3-yl]methanol
PubChem CID142172427
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name[(3R,4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperidin-3-yl]methanol
SMILESC=C/C=C\C=C(/C)[C@H]1CCNC[C@@H]1CO
InChIInChI=1S/C13H21NO/c1-3-4-5-6-11(2)13-7-8-14-9-12(13)10-15/h3-6,12-15H,1,7-10H2,2H3/b5-4-,11-6+/t12-,13-/m1/s1
InChIKeyKTGWKERIGMAKFX-GCQUGOGZSA-N
XLogP1.89
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperidin-3-yl]methanol (CID 142172427) is [(3R,4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperidin-3-yl]methanol is C=C/C=C\C=C(/C)[C@H]1CCNC[C@@H]1CO.
What is the InChIKey of [(3R,4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperidin-3-yl]methanol?
The InChIKey is KTGWKERIGMAKFX-GCQUGOGZSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-4-5-6-11(2)13-7-8-14-9-12(13)10-15/h3-6,12-15H,1,7-10H2,2H3/b5-4-,11-6+/t12-,13-/m1/s1.
What are the key properties of [(3R,4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperidin-3-yl]methanol?
[(3R,4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperidin-3-yl]methanol has a molecular weight of 207.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 142172427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).