3-[[(Z)-octadec-9-enyl]amino]propan-1-ol

C21H43NO — CID 87358148

IUPAC3-[[(Z)-octadec-9-enyl]amino]propan-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCNCCCO
InChIInChI=1S/C21H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23/h9-10,22-23H,2-8,11-21H2,1H3/b10-9-
InChIKeyODLBOKYHWUGIOX-KTKRTIGZSA-N
MW325.58 g/mol
LogP6.00
Rot. Bonds19

About 3-[[(Z)-octadec-9-enyl]amino]propan-1-ol

3-[[(Z)-octadec-9-enyl]amino]propan-1-ol (PubChem CID 87358148) has the molecular formula C21H43NO and a molecular weight of 325.58 g/mol. Its IUPAC name is 3-[[(Z)-octadec-9-enyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[(Z)-octadec-9-enyl]amino]propan-1-ol
PubChem CID87358148
Molecular FormulaC21H43NO
Molecular Weight325.58 g/mol
Exact Mass325.33
IUPAC Name3-[[(Z)-octadec-9-enyl]amino]propan-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCNCCCO
InChIInChI=1S/C21H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23/h9-10,22-23H,2-8,11-21H2,1H3/b10-9-
InChIKeyODLBOKYHWUGIOX-KTKRTIGZSA-N
XLogP6.00
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.58
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-[[(Z)-octadec-9-enyl]amino]propan-1-ol?
The IUPAC name of 3-[[(Z)-octadec-9-enyl]amino]propan-1-ol (CID 87358148) is 3-[[(Z)-octadec-9-enyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[(Z)-octadec-9-enyl]amino]propan-1-ol?
The canonical SMILES for 3-[[(Z)-octadec-9-enyl]amino]propan-1-ol is CCCCCCCC/C=C\CCCCCCCCNCCCO.
What is the InChIKey of 3-[[(Z)-octadec-9-enyl]amino]propan-1-ol?
The InChIKey is ODLBOKYHWUGIOX-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23/h9-10,22-23H,2-8,11-21H2,1H3/b10-9-.
What are the key properties of 3-[[(Z)-octadec-9-enyl]amino]propan-1-ol?
3-[[(Z)-octadec-9-enyl]amino]propan-1-ol has a molecular weight of 325.58 g/mol, XLogP of 6.00, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-octadec-9-enyl]amino]propan-1-ol is sourced from PubChem (CID 87358148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).