2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-6-methylpyridine

C15H15NO — CID 143046525

IUPAC2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-6-methylpyridine
SMILESC=C/C=C(\C=C)OCC#Cc1cccc(C)n1
InChIInChI=1S/C15H15NO/c1-4-8-15(5-2)17-12-7-11-14-10-6-9-13(3)16-14/h4-6,8-10H,1-2,12H2,3H3/b15-8+
InChIKeyUDQYILAQPSXAGE-OVCLIPMQSA-N
MW225.29 g/mol
LogP3.01
Rot. Bonds4

About 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-6-methylpyridine

2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-6-methylpyridine (PubChem CID 143046525) has the molecular formula C15H15NO and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-6-methylpyridine.

Molecular Properties

Compound Name2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-6-methylpyridine
PubChem CID143046525
Molecular FormulaC15H15NO
Molecular Weight225.29 g/mol
Exact Mass225.12
IUPAC Name2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-6-methylpyridine
SMILESC=C/C=C(\C=C)OCC#Cc1cccc(C)n1
InChIInChI=1S/C15H15NO/c1-4-8-15(5-2)17-12-7-11-14-10-6-9-13(3)16-14/h4-6,8-10H,1-2,12H2,3H3/b15-8+
InChIKeyUDQYILAQPSXAGE-OVCLIPMQSA-N
XLogP3.01
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.01
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,3-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine
CID 11322699
2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine
CID 11150172
1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone
CID 131741413
2-[3-(4-chloro-3,5-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine
CID 11219884
2-methyl-6-[3-(4-propan-2-ylphenoxy)prop-1-ynyl]pyridine
CID 11323067
(Z)-N-[3-(6-bromo-2-pyridinyl)prop-2-ynoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 131740882
4-(6-methyl-2-pyridinyl)but-3-yn-2-one
CID 68576773
4-(6-methyl-2-pyridinyl)but-3-yn-2-ol
CID 11263664
6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine
CID 172953958
(Z)-N-[3-[6-(4-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]prop-2-ynoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 131740891
2,3-dihydro-1,4-benzodioxine;ethane;(3E)-3-ethoxyhexa-1,3,5-triene
CID 142846432
ethyl (3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]pyrrolidine-1-carboxylate
CID 155550069

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-6-methylpyridine?
The IUPAC name of 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-6-methylpyridine (CID 143046525) is 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-6-methylpyridine.
What is the SMILES notation for 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-6-methylpyridine?
The canonical SMILES for 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-6-methylpyridine is C=C/C=C(\C=C)OCC#Cc1cccc(C)n1.
What is the InChIKey of 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-6-methylpyridine?
The InChIKey is UDQYILAQPSXAGE-OVCLIPMQSA-N. The full InChI is InChI=1S/C15H15NO/c1-4-8-15(5-2)17-12-7-11-14-10-6-9-13(3)16-14/h4-6,8-10H,1-2,12H2,3H3/b15-8+.
What are the key properties of 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-6-methylpyridine?
2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-6-methylpyridine has a molecular weight of 225.29 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-6-methylpyridine is sourced from PubChem (CID 143046525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).