ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine

C16H25N — CID 142353727

IUPACethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine
SMILESC=C/C=C(\C=C)c1ccc(C)cn1.CC.CC
InChIInChI=1S/C12H13N.2C2H6/c1-4-6-11(5-2)12-8-7-10(3)9-13-12;2*1-2/h4-9H,1-2H2,3H3;2*1-2H3/b11-6+;;
InChIKeyYKBREZVYLIPHOJ-QVLKBJGCSA-N
MW231.38 g/mol
LogP5.20
Rot. Bonds3

About ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine

ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine (PubChem CID 142353727) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine.

Molecular Properties

Compound Nameethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine
PubChem CID142353727
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Nameethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine
SMILESC=C/C=C(\C=C)c1ccc(C)cn1.CC.CC
InChIInChI=1S/C12H13N.2C2H6/c1-4-6-11(5-2)12-8-7-10(3)9-13-12;2*1-2/h4-9H,1-2H2,3H3;2*1-2H3/b11-6+;;
InChIKeyYKBREZVYLIPHOJ-QVLKBJGCSA-N
XLogP5.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500231.38
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyridine
CID 143178055
5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine
CID 177047395
2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-methylpyridine
CID 177235271
2-[(2E)-2-ethenylpenta-2,4-dienoxy]-5-methylpyridine
CID 144739359
ethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine
CID 153344116
(Z)-1-(5-methyl-2-pyridinyl)prop-1-en-1-amine
CID 174335026
N-ethenyl-2-(5-methyl-2-pyridinyl)prop-2-en-1-imine
CID 144518543
(Z)-3-imino-1-(5-methyl-2-pyridinyl)prop-1-en-1-amine
CID 166120557
(3E)-3-ethenyl-1-(5-methyl-2-pyridinyl)hexa-3,5-dien-2-ol
CID 144927481
ethane;2-[1-(1-fluorocyclopropyl)ethenyl]-5-methylpyridine
CID 144956619
ethane;(Z)-2-hydrazinyl-2-(5-methyl-2-pyridinyl)ethenamine
CID 171527313
5-methylpyridine-2-carboximidoyl iodide
CID 177223658

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine?
The IUPAC name of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine (CID 142353727) is ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine.
What is the SMILES notation for ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine?
The canonical SMILES for ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine is C=C/C=C(\C=C)c1ccc(C)cn1.CC.CC.
What is the InChIKey of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine?
The InChIKey is YKBREZVYLIPHOJ-QVLKBJGCSA-N. The full InChI is InChI=1S/C12H13N.2C2H6/c1-4-6-11(5-2)12-8-7-10(3)9-13-12;2*1-2/h4-9H,1-2H2,3H3;2*1-2H3/b11-6+;;.
What are the key properties of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine?
ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine has a molecular weight of 231.38 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine is sourced from PubChem (CID 142353727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).