(3S,4R)-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-3-methylpiperidine

C14H23NO2 — CID 135174415

IUPAC(3S,4R)-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-3-methylpiperidine
SMILESC=C/C(=C\C=C(/C)OC)O[C@@H]1CCNC[C@@H]1C
InChIInChI=1S/C14H23NO2/c1-5-13(7-6-12(3)16-4)17-14-8-9-15-10-11(14)2/h5-7,11,14-15H,1,8-10H2,2-4H3/b12-6+,13-7+/t11-,14+/m0/s1
InChIKeyKCEKXORLVKNOHP-WPUUADEVSA-N
MW237.34 g/mol
LogP2.62
Rot. Bonds5

About (3S,4R)-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-3-methylpiperidine

(3S,4R)-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-3-methylpiperidine (PubChem CID 135174415) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (3S,4R)-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-3-methylpiperidine.

Molecular Properties

Compound Name(3S,4R)-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-3-methylpiperidine
PubChem CID135174415
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(3S,4R)-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-3-methylpiperidine
SMILESC=C/C(=C\C=C(/C)OC)O[C@@H]1CCNC[C@@H]1C
InChIInChI=1S/C14H23NO2/c1-5-13(7-6-12(3)16-4)17-14-8-9-15-10-11(14)2/h5-7,11,14-15H,1,8-10H2,2-4H3/b12-6+,13-7+/t11-,14+/m0/s1
InChIKeyKCEKXORLVKNOHP-WPUUADEVSA-N
XLogP2.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
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,4R)-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-3-methylpiperidine?
The IUPAC name of (3S,4R)-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-3-methylpiperidine (CID 135174415) is (3S,4R)-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-3-methylpiperidine.
What is the SMILES notation for (3S,4R)-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-3-methylpiperidine?
The canonical SMILES for (3S,4R)-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-3-methylpiperidine is C=C/C(=C\C=C(/C)OC)O[C@@H]1CCNC[C@@H]1C.
What is the InChIKey of (3S,4R)-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-3-methylpiperidine?
The InChIKey is KCEKXORLVKNOHP-WPUUADEVSA-N. The full InChI is InChI=1S/C14H23NO2/c1-5-13(7-6-12(3)16-4)17-14-8-9-15-10-11(14)2/h5-7,11,14-15H,1,8-10H2,2-4H3/b12-6+,13-7+/t11-,14+/m0/s1.
What are the key properties of (3S,4R)-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-3-methylpiperidine?
(3S,4R)-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-3-methylpiperidine has a molecular weight of 237.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-3-methylpiperidine is sourced from PubChem (CID 135174415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).