1-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]piperidin-4-ol

C12H18BrNO — CID 172591871

IUPAC1-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]piperidin-4-ol
SMILESC=C/C(=C\C(Br)=C/C)N1CCC(O)CC1
InChIInChI=1S/C12H18BrNO/c1-3-10(13)9-11(4-2)14-7-5-12(15)6-8-14/h3-4,9,12,15H,2,5-8H2,1H3/b10-3+,11-9+
InChIKeyAYPDOEZBOZBFBT-LHLSIBMCSA-N
MW272.19 g/mol
LogP2.81
Rot. Bonds3

About 1-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]piperidin-4-ol

1-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]piperidin-4-ol (PubChem CID 172591871) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 1-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]piperidin-4-ol
PubChem CID172591871
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name1-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]piperidin-4-ol
SMILESC=C/C(=C\C(Br)=C/C)N1CCC(O)CC1
InChIInChI=1S/C12H18BrNO/c1-3-10(13)9-11(4-2)14-7-5-12(15)6-8-14/h3-4,9,12,15H,2,5-8H2,1H3/b10-3+,11-9+
InChIKeyAYPDOEZBOZBFBT-LHLSIBMCSA-N
XLogP2.81
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]piperidin-4-ol?
The IUPAC name of 1-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]piperidin-4-ol (CID 172591871) is 1-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]piperidin-4-ol.
What is the SMILES notation for 1-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]piperidin-4-ol?
The canonical SMILES for 1-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]piperidin-4-ol is C=C/C(=C\C(Br)=C/C)N1CCC(O)CC1.
What is the InChIKey of 1-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]piperidin-4-ol?
The InChIKey is AYPDOEZBOZBFBT-LHLSIBMCSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-3-10(13)9-11(4-2)14-7-5-12(15)6-8-14/h3-4,9,12,15H,2,5-8H2,1H3/b10-3+,11-9+.
What are the key properties of 1-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]piperidin-4-ol?
1-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]piperidin-4-ol has a molecular weight of 272.19 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]piperidin-4-ol is sourced from PubChem (CID 172591871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).