2-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyridine

C21H25N — CID 144927518

IUPAC2-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyridine
SMILESC=C/C=C(\C=C)C(C)Cc1ccc(/C(C=C)=C/C=C\C)cn1
InChIInChI=1S/C21H25N/c1-6-10-12-19(9-4)20-13-14-21(22-16-20)15-17(5)18(8-3)11-7-2/h6-14,16-17H,2-4,15H2,1,5H3/b10-6-,18-11+,19-12+
InChIKeyIVRORPHIPMLPPZ-FVLBMJOESA-N
MW291.44 g/mol
LogP5.70
Rot. Bonds8

About 2-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyridine

2-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyridine (PubChem CID 144927518) has the molecular formula C21H25N and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyridine.

Molecular Properties

Compound Name2-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyridine
PubChem CID144927518
Molecular FormulaC21H25N
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC Name2-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyridine
SMILESC=C/C=C(\C=C)C(C)Cc1ccc(/C(C=C)=C/C=C\C)cn1
InChIInChI=1S/C21H25N/c1-6-10-12-19(9-4)20-13-14-21(22-16-20)15-17(5)18(8-3)11-7-2/h6-14,16-17H,2-4,15H2,1,5H3/b10-6-,18-11+,19-12+
InChIKeyIVRORPHIPMLPPZ-FVLBMJOESA-N
XLogP5.70
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.70
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

(3E)-3-ethenyl-1-(5-methyl-2-pyridinyl)hexa-3,5-dien-2-ol
CID 144927481
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methylbenzene
CID 142152757
ethane;(3E)-3-ethenyl-1-(5-phenyl-2-pyridinyl)hexa-3,5-dien-2-ol;methane
CID 144927453
(2R,3E,5Z)-3-ethenyl-2-methylhepta-3,5-dien-1-amine
CID 88880590
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,10-phenanthroline
CID 153333885
2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine
CID 121313286
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene
CID 144631897
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine
CID 139505739
ethane;(3Z,5Z)-3-propan-2-ylhepta-1,3,5-triene
CID 142182203
ethane;(3E,5Z)-3-ethenylhepta-3,5-dien-2-ol
CID 143979742
3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline
CID 145264859
3-(2-cyclooctylethynyl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridine
CID 167112690

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyridine?
The IUPAC name of 2-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyridine (CID 144927518) is 2-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyridine.
What is the SMILES notation for 2-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyridine?
The canonical SMILES for 2-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyridine is C=C/C=C(\C=C)C(C)Cc1ccc(/C(C=C)=C/C=C\C)cn1.
What is the InChIKey of 2-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyridine?
The InChIKey is IVRORPHIPMLPPZ-FVLBMJOESA-N. The full InChI is InChI=1S/C21H25N/c1-6-10-12-19(9-4)20-13-14-21(22-16-20)15-17(5)18(8-3)11-7-2/h6-14,16-17H,2-4,15H2,1,5H3/b10-6-,18-11+,19-12+.
What are the key properties of 2-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyridine?
2-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyridine has a molecular weight of 291.44 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyridine is sourced from PubChem (CID 144927518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).