1-[(E)-but-2-en-2-yl]-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]piperidin-4-ol

C16H24ClNO — CID 89073947

IUPAC1-[(E)-but-2-en-2-yl]-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]piperidin-4-ol
SMILESC=C(/C=C\C(Cl)=C/C)C1(O)CCN(/C(C)=C/C)CC1
InChIInChI=1S/C16H24ClNO/c1-5-14(4)18-11-9-16(19,10-12-18)13(3)7-8-15(17)6-2/h5-8,19H,3,9-12H2,1-2,4H3/b8-7-,14-5+,15-6+
InChIKeyGGIBWHATYRYVHN-ARVXKQOISA-N
MW281.83 g/mol
LogP3.99
Rot. Bonds4

About 1-[(E)-but-2-en-2-yl]-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]piperidin-4-ol

1-[(E)-but-2-en-2-yl]-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]piperidin-4-ol (PubChem CID 89073947) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 1-[(E)-but-2-en-2-yl]-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(E)-but-2-en-2-yl]-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]piperidin-4-ol
PubChem CID89073947
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name1-[(E)-but-2-en-2-yl]-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]piperidin-4-ol
SMILESC=C(/C=C\C(Cl)=C/C)C1(O)CCN(/C(C)=C/C)CC1
InChIInChI=1S/C16H24ClNO/c1-5-14(4)18-11-9-16(19,10-12-18)13(3)7-8-15(17)6-2/h5-8,19H,3,9-12H2,1-2,4H3/b8-7-,14-5+,15-6+
InChIKeyGGIBWHATYRYVHN-ARVXKQOISA-N
XLogP3.99
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.99
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-[(E)-but-2-en-2-yl]-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]piperidin-4-ol?
The IUPAC name of 1-[(E)-but-2-en-2-yl]-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]piperidin-4-ol (CID 89073947) is 1-[(E)-but-2-en-2-yl]-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[(E)-but-2-en-2-yl]-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[(E)-but-2-en-2-yl]-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]piperidin-4-ol is C=C(/C=C\C(Cl)=C/C)C1(O)CCN(/C(C)=C/C)CC1.
What is the InChIKey of 1-[(E)-but-2-en-2-yl]-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]piperidin-4-ol?
The InChIKey is GGIBWHATYRYVHN-ARVXKQOISA-N. The full InChI is InChI=1S/C16H24ClNO/c1-5-14(4)18-11-9-16(19,10-12-18)13(3)7-8-15(17)6-2/h5-8,19H,3,9-12H2,1-2,4H3/b8-7-,14-5+,15-6+.
What are the key properties of 1-[(E)-but-2-en-2-yl]-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]piperidin-4-ol?
1-[(E)-but-2-en-2-yl]-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]piperidin-4-ol has a molecular weight of 281.83 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-en-2-yl]-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]piperidin-4-ol is sourced from PubChem (CID 89073947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).