1-[3-[(1Z)-buta-1,3-dienyl]piperidin-1-yl]-3-hex-5-en-2-yloxypropan-2-ol

C18H31NO2 — CID 90250380

IUPAC1-[3-[(1Z)-buta-1,3-dienyl]piperidin-1-yl]-3-hex-5-en-2-yloxypropan-2-ol
SMILESC=C/C=C\C1CCCN(CC(O)COC(C)CCC=C)C1
InChIInChI=1S/C18H31NO2/c1-4-6-9-16(3)21-15-18(20)14-19-12-8-11-17(13-19)10-7-5-2/h4-5,7,10,16-18,20H,1-2,6,8-9,11-15H2,3H3/b10-7-
InChIKeySWLGDOZUEPMIRX-YFHOEESVSA-N
MW293.45 g/mol
LogP3.17
Rot. Bonds10

About 1-[3-[(1Z)-buta-1,3-dienyl]piperidin-1-yl]-3-hex-5-en-2-yloxypropan-2-ol

1-[3-[(1Z)-buta-1,3-dienyl]piperidin-1-yl]-3-hex-5-en-2-yloxypropan-2-ol (PubChem CID 90250380) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-[3-[(1Z)-buta-1,3-dienyl]piperidin-1-yl]-3-hex-5-en-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[3-[(1Z)-buta-1,3-dienyl]piperidin-1-yl]-3-hex-5-en-2-yloxypropan-2-ol
PubChem CID90250380
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name1-[3-[(1Z)-buta-1,3-dienyl]piperidin-1-yl]-3-hex-5-en-2-yloxypropan-2-ol
SMILESC=C/C=C\C1CCCN(CC(O)COC(C)CCC=C)C1
InChIInChI=1S/C18H31NO2/c1-4-6-9-16(3)21-15-18(20)14-19-12-8-11-17(13-19)10-7-5-2/h4-5,7,10,16-18,20H,1-2,6,8-9,11-15H2,3H3/b10-7-
InChIKeySWLGDOZUEPMIRX-YFHOEESVSA-N
XLogP3.17
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-[3-[(1Z)-buta-1,3-dienyl]piperidin-1-yl]-3-hex-5-en-2-yloxypropan-2-ol?
The IUPAC name of 1-[3-[(1Z)-buta-1,3-dienyl]piperidin-1-yl]-3-hex-5-en-2-yloxypropan-2-ol (CID 90250380) is 1-[3-[(1Z)-buta-1,3-dienyl]piperidin-1-yl]-3-hex-5-en-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[3-[(1Z)-buta-1,3-dienyl]piperidin-1-yl]-3-hex-5-en-2-yloxypropan-2-ol?
The canonical SMILES for 1-[3-[(1Z)-buta-1,3-dienyl]piperidin-1-yl]-3-hex-5-en-2-yloxypropan-2-ol is C=C/C=C\C1CCCN(CC(O)COC(C)CCC=C)C1.
What is the InChIKey of 1-[3-[(1Z)-buta-1,3-dienyl]piperidin-1-yl]-3-hex-5-en-2-yloxypropan-2-ol?
The InChIKey is SWLGDOZUEPMIRX-YFHOEESVSA-N. The full InChI is InChI=1S/C18H31NO2/c1-4-6-9-16(3)21-15-18(20)14-19-12-8-11-17(13-19)10-7-5-2/h4-5,7,10,16-18,20H,1-2,6,8-9,11-15H2,3H3/b10-7-.
What are the key properties of 1-[3-[(1Z)-buta-1,3-dienyl]piperidin-1-yl]-3-hex-5-en-2-yloxypropan-2-ol?
1-[3-[(1Z)-buta-1,3-dienyl]piperidin-1-yl]-3-hex-5-en-2-yloxypropan-2-ol has a molecular weight of 293.45 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1Z)-buta-1,3-dienyl]piperidin-1-yl]-3-hex-5-en-2-yloxypropan-2-ol is sourced from PubChem (CID 90250380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).