(2R,4Z)-2-(6-methoxy-3-pyridinyl)hepta-4,6-dien-2-ol

C13H17NO2 — CID 162417662

IUPAC(2R,4Z)-2-(6-methoxy-3-pyridinyl)hepta-4,6-dien-2-ol
SMILESC=C/C=C\C[C@@](C)(O)c1ccc(OC)nc1
InChIInChI=1S/C13H17NO2/c1-4-5-6-9-13(2,15)11-7-8-12(16-3)14-10-11/h4-8,10,15H,1,9H2,2-3H3/b6-5-/t13-/m1/s1
InChIKeyWYGAYOZNAUVGOK-CFHLNLSMSA-N
MW219.28 g/mol
LogP2.43
Rot. Bonds5

About (2R,4Z)-2-(6-methoxy-3-pyridinyl)hepta-4,6-dien-2-ol

(2R,4Z)-2-(6-methoxy-3-pyridinyl)hepta-4,6-dien-2-ol (PubChem CID 162417662) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2R,4Z)-2-(6-methoxy-3-pyridinyl)hepta-4,6-dien-2-ol.

Molecular Properties

Compound Name(2R,4Z)-2-(6-methoxy-3-pyridinyl)hepta-4,6-dien-2-ol
PubChem CID162417662
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2R,4Z)-2-(6-methoxy-3-pyridinyl)hepta-4,6-dien-2-ol
SMILESC=C/C=C\C[C@@](C)(O)c1ccc(OC)nc1
InChIInChI=1S/C13H17NO2/c1-4-5-6-9-13(2,15)11-7-8-12(16-3)14-10-11/h4-8,10,15H,1,9H2,2-3H3/b6-5-/t13-/m1/s1
InChIKeyWYGAYOZNAUVGOK-CFHLNLSMSA-N
XLogP2.43
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4Z)-2-(6-methoxy-3-pyridinyl)hepta-4,6-dien-2-ol?
The IUPAC name of (2R,4Z)-2-(6-methoxy-3-pyridinyl)hepta-4,6-dien-2-ol (CID 162417662) is (2R,4Z)-2-(6-methoxy-3-pyridinyl)hepta-4,6-dien-2-ol.
What is the SMILES notation for (2R,4Z)-2-(6-methoxy-3-pyridinyl)hepta-4,6-dien-2-ol?
The canonical SMILES for (2R,4Z)-2-(6-methoxy-3-pyridinyl)hepta-4,6-dien-2-ol is C=C/C=C\C[C@@](C)(O)c1ccc(OC)nc1.
What is the InChIKey of (2R,4Z)-2-(6-methoxy-3-pyridinyl)hepta-4,6-dien-2-ol?
The InChIKey is WYGAYOZNAUVGOK-CFHLNLSMSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-5-6-9-13(2,15)11-7-8-12(16-3)14-10-11/h4-8,10,15H,1,9H2,2-3H3/b6-5-/t13-/m1/s1.
What are the key properties of (2R,4Z)-2-(6-methoxy-3-pyridinyl)hepta-4,6-dien-2-ol?
(2R,4Z)-2-(6-methoxy-3-pyridinyl)hepta-4,6-dien-2-ol has a molecular weight of 219.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4Z)-2-(6-methoxy-3-pyridinyl)hepta-4,6-dien-2-ol is sourced from PubChem (CID 162417662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).