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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).