ethane;4-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3H-pyridine

C16H25N — CID 145118249

IUPACethane;4-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3H-pyridine
SMILESC=C/C(C)=C\C=C(/C)C1(C)C=CN=CC1.CC
InChIInChI=1S/C14H19N.C2H6/c1-5-12(2)6-7-13(3)14(4)8-10-15-11-9-14;1-2/h5-8,10-11H,1,9H2,2-4H3;1-2H3/b12-6-,13-7+;
InChIKeyIIWSAFCILSDWCE-MZKOTONUSA-N
MW231.38 g/mol
LogP5.09
Rot. Bonds3

About ethane;4-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3H-pyridine

ethane;4-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3H-pyridine (PubChem CID 145118249) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is ethane;4-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3H-pyridine.

Molecular Properties

Compound Nameethane;4-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3H-pyridine
PubChem CID145118249
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Nameethane;4-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3H-pyridine
SMILESC=C/C(C)=C\C=C(/C)C1(C)C=CN=CC1.CC
InChIInChI=1S/C14H19N.C2H6/c1-5-12(2)6-7-13(3)14(4)8-10-15-11-9-14;1-2/h5-8,10-11H,1,9H2,2-4H3;1-2H3/b12-6-,13-7+;
InChIKeyIIWSAFCILSDWCE-MZKOTONUSA-N
XLogP5.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500231.38
LogP ≤ 55.09
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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3H-pyridine?
The IUPAC name of ethane;4-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3H-pyridine (CID 145118249) is ethane;4-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3H-pyridine.
What is the SMILES notation for ethane;4-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3H-pyridine?
The canonical SMILES for ethane;4-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3H-pyridine is C=C/C(C)=C\C=C(/C)C1(C)C=CN=CC1.CC.
What is the InChIKey of ethane;4-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3H-pyridine?
The InChIKey is IIWSAFCILSDWCE-MZKOTONUSA-N. The full InChI is InChI=1S/C14H19N.C2H6/c1-5-12(2)6-7-13(3)14(4)8-10-15-11-9-14;1-2/h5-8,10-11H,1,9H2,2-4H3;1-2H3/b12-6-,13-7+;.
What are the key properties of ethane;4-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3H-pyridine?
ethane;4-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3H-pyridine has a molecular weight of 231.38 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3H-pyridine is sourced from PubChem (CID 145118249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).