5-bromo-2-[2-[(2Z,4Z)-hepta-2,4-dien-2-yl]oxybut-3-en-2-yl]pyridine

C16H20BrNO — CID 163657729

IUPAC5-bromo-2-[2-[(2Z,4Z)-hepta-2,4-dien-2-yl]oxybut-3-en-2-yl]pyridine
SMILESC=CC(C)(O/C(C)=C\C=C/CC)c1ccc(Br)cn1
InChIInChI=1S/C16H20BrNO/c1-5-7-8-9-13(3)19-16(4,6-2)15-11-10-14(17)12-18-15/h6-12H,2,5H2,1,3-4H3/b8-7-,13-9-
InChIKeyIRSAYPJXKOJNBG-VBKTUFRMSA-N
MW322.25 g/mol
LogP5.13
Rot. Bonds6

About 5-bromo-2-[2-[(2Z,4Z)-hepta-2,4-dien-2-yl]oxybut-3-en-2-yl]pyridine

5-bromo-2-[2-[(2Z,4Z)-hepta-2,4-dien-2-yl]oxybut-3-en-2-yl]pyridine (PubChem CID 163657729) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is 5-bromo-2-[2-[(2Z,4Z)-hepta-2,4-dien-2-yl]oxybut-3-en-2-yl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[2-[(2Z,4Z)-hepta-2,4-dien-2-yl]oxybut-3-en-2-yl]pyridine
PubChem CID163657729
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name5-bromo-2-[2-[(2Z,4Z)-hepta-2,4-dien-2-yl]oxybut-3-en-2-yl]pyridine
SMILESC=CC(C)(O/C(C)=C\C=C/CC)c1ccc(Br)cn1
InChIInChI=1S/C16H20BrNO/c1-5-7-8-9-13(3)19-16(4,6-2)15-11-10-14(17)12-18-15/h6-12H,2,5H2,1,3-4H3/b8-7-,13-9-
InChIKeyIRSAYPJXKOJNBG-VBKTUFRMSA-N
XLogP5.13
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.25
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[(2Z,4Z)-hepta-2,4-dien-2-yl]oxybut-3-en-2-yl]pyridine?
The IUPAC name of 5-bromo-2-[2-[(2Z,4Z)-hepta-2,4-dien-2-yl]oxybut-3-en-2-yl]pyridine (CID 163657729) is 5-bromo-2-[2-[(2Z,4Z)-hepta-2,4-dien-2-yl]oxybut-3-en-2-yl]pyridine.
What is the SMILES notation for 5-bromo-2-[2-[(2Z,4Z)-hepta-2,4-dien-2-yl]oxybut-3-en-2-yl]pyridine?
The canonical SMILES for 5-bromo-2-[2-[(2Z,4Z)-hepta-2,4-dien-2-yl]oxybut-3-en-2-yl]pyridine is C=CC(C)(O/C(C)=C\C=C/CC)c1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-[2-[(2Z,4Z)-hepta-2,4-dien-2-yl]oxybut-3-en-2-yl]pyridine?
The InChIKey is IRSAYPJXKOJNBG-VBKTUFRMSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-5-7-8-9-13(3)19-16(4,6-2)15-11-10-14(17)12-18-15/h6-12H,2,5H2,1,3-4H3/b8-7-,13-9-.
What are the key properties of 5-bromo-2-[2-[(2Z,4Z)-hepta-2,4-dien-2-yl]oxybut-3-en-2-yl]pyridine?
5-bromo-2-[2-[(2Z,4Z)-hepta-2,4-dien-2-yl]oxybut-3-en-2-yl]pyridine has a molecular weight of 322.25 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[(2Z,4Z)-hepta-2,4-dien-2-yl]oxybut-3-en-2-yl]pyridine is sourced from PubChem (CID 163657729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).