2-[(3E)-hepta-1,3-dien-3-yl]oxy-5-methylpyridine

C13H17NO — CID 143409117

IUPAC2-[(3E)-hepta-1,3-dien-3-yl]oxy-5-methylpyridine
SMILESC=C/C(=C\CCC)Oc1ccc(C)cn1
InChIInChI=1S/C13H17NO/c1-4-6-7-12(5-2)15-13-9-8-11(3)10-14-13/h5,7-10H,2,4,6H2,1,3H3/b12-7+
InChIKeyAFYKVMZNAHVAIC-KPKJPENVSA-N
MW203.28 g/mol
LogP3.64
Rot. Bonds5

About 2-[(3E)-hepta-1,3-dien-3-yl]oxy-5-methylpyridine

2-[(3E)-hepta-1,3-dien-3-yl]oxy-5-methylpyridine (PubChem CID 143409117) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-[(3E)-hepta-1,3-dien-3-yl]oxy-5-methylpyridine.

Molecular Properties

Compound Name2-[(3E)-hepta-1,3-dien-3-yl]oxy-5-methylpyridine
PubChem CID143409117
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2-[(3E)-hepta-1,3-dien-3-yl]oxy-5-methylpyridine
SMILESC=C/C(=C\CCC)Oc1ccc(C)cn1
InChIInChI=1S/C13H17NO/c1-4-6-7-12(5-2)15-13-9-8-11(3)10-14-13/h5,7-10H,2,4,6H2,1,3H3/b12-7+
InChIKeyAFYKVMZNAHVAIC-KPKJPENVSA-N
XLogP3.64
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(3E)-hepta-1,3-dien-3-yl]oxy-5-methylpyridine?
The IUPAC name of 2-[(3E)-hepta-1,3-dien-3-yl]oxy-5-methylpyridine (CID 143409117) is 2-[(3E)-hepta-1,3-dien-3-yl]oxy-5-methylpyridine.
What is the SMILES notation for 2-[(3E)-hepta-1,3-dien-3-yl]oxy-5-methylpyridine?
The canonical SMILES for 2-[(3E)-hepta-1,3-dien-3-yl]oxy-5-methylpyridine is C=C/C(=C\CCC)Oc1ccc(C)cn1.
What is the InChIKey of 2-[(3E)-hepta-1,3-dien-3-yl]oxy-5-methylpyridine?
The InChIKey is AFYKVMZNAHVAIC-KPKJPENVSA-N. The full InChI is InChI=1S/C13H17NO/c1-4-6-7-12(5-2)15-13-9-8-11(3)10-14-13/h5,7-10H,2,4,6H2,1,3H3/b12-7+.
What are the key properties of 2-[(3E)-hepta-1,3-dien-3-yl]oxy-5-methylpyridine?
2-[(3E)-hepta-1,3-dien-3-yl]oxy-5-methylpyridine has a molecular weight of 203.28 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hepta-1,3-dien-3-yl]oxy-5-methylpyridine is sourced from PubChem (CID 143409117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).