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

C26H49NO2 — CID 67209131

IUPAC1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperidin-3-ylpropan-2-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(O)CC1CCCNC1
InChIInChI=1S/C26H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-24-26(28)22-25-19-18-20-27-23-25/h6-7,9-10,25-28H,2-5,8,11-24H2,1H3/b7-6-,10-9-
InChIKeyQCBCNCRSQICGBR-HZJYTTRNSA-N
MW407.68 g/mol
LogP6.57
Rot. Bonds19

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

1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperidin-3-ylpropan-2-ol (PubChem CID 67209131) has the molecular formula C26H49NO2 and a molecular weight of 407.68 g/mol. Its IUPAC name is 1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperidin-3-ylpropan-2-ol.

Molecular Properties

Compound Name1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperidin-3-ylpropan-2-ol
PubChem CID67209131
Molecular FormulaC26H49NO2
Molecular Weight407.68 g/mol
Exact Mass407.38
IUPAC Name1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperidin-3-ylpropan-2-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(O)CC1CCCNC1
InChIInChI=1S/C26H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-24-26(28)22-25-19-18-20-27-23-25/h6-7,9-10,25-28H,2-5,8,11-24H2,1H3/b7-6-,10-9-
InChIKeyQCBCNCRSQICGBR-HZJYTTRNSA-N
XLogP6.57
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.68
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperidin-3-ylpropan-2-ol?
The IUPAC name of 1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperidin-3-ylpropan-2-ol (CID 67209131) is 1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperidin-3-ylpropan-2-ol.
What is the SMILES notation for 1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperidin-3-ylpropan-2-ol?
The canonical SMILES for 1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperidin-3-ylpropan-2-ol is CCCCC/C=C\C/C=C\CCCCCCCCOCC(O)CC1CCCNC1.
What is the InChIKey of 1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperidin-3-ylpropan-2-ol?
The InChIKey is QCBCNCRSQICGBR-HZJYTTRNSA-N. The full InChI is InChI=1S/C26H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-24-26(28)22-25-19-18-20-27-23-25/h6-7,9-10,25-28H,2-5,8,11-24H2,1H3/b7-6-,10-9-.
What are the key properties of 1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperidin-3-ylpropan-2-ol?
1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperidin-3-ylpropan-2-ol has a molecular weight of 407.68 g/mol, XLogP of 6.57, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperidin-3-ylpropan-2-ol is sourced from PubChem (CID 67209131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).