1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidin-4-ol

C44H81NO3 — CID 58205093

IUPAC1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidin-4-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCC(O)CC1)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C44H81NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47-42-44(41-45-37-35-43(46)36-38-45)48-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43-44,46H,3-10,15-16,21-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyZVWXSBHUQQKHMJ-MAZCIEHSSA-N
MW672.14 g/mol
LogP12.47
Rot. Bonds35

About 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidin-4-ol

1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidin-4-ol (PubChem CID 58205093) has the molecular formula C44H81NO3 and a molecular weight of 672.14 g/mol. Its IUPAC name is 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidin-4-ol
PubChem CID58205093
Molecular FormulaC44H81NO3
Molecular Weight672.14 g/mol
Exact Mass671.62
IUPAC Name1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidin-4-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCC(O)CC1)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C44H81NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47-42-44(41-45-37-35-43(46)36-38-45)48-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43-44,46H,3-10,15-16,21-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyZVWXSBHUQQKHMJ-MAZCIEHSSA-N
XLogP12.47
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.14
LogP ≤ 512.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidin-4-ol?
The IUPAC name of 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidin-4-ol (CID 58205093) is 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidin-4-ol.
What is the SMILES notation for 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidin-4-ol?
The canonical SMILES for 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidin-4-ol is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCC(O)CC1)OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidin-4-ol?
The InChIKey is ZVWXSBHUQQKHMJ-MAZCIEHSSA-N. The full InChI is InChI=1S/C44H81NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47-42-44(41-45-37-35-43(46)36-38-45)48-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43-44,46H,3-10,15-16,21-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidin-4-ol?
1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidin-4-ol has a molecular weight of 672.14 g/mol, XLogP of 12.47, 35 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidin-4-ol is sourced from PubChem (CID 58205093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).