3-[[(Z)-octadec-9-enyl]amino]propane-1,2-diol

C21H43NO2 — CID 58264345

IUPAC3-[[(Z)-octadec-9-enyl]amino]propane-1,2-diol
SMILESCCCCCCCC/C=C\CCCCCCCCNCC(O)CO
InChIInChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21(24)20-23/h9-10,21-24H,2-8,11-20H2,1H3/b10-9-
InChIKeyVLPKQAAYUPRAQJ-KTKRTIGZSA-N
MW341.58 g/mol
LogP4.97
Rot. Bonds19

About 3-[[(Z)-octadec-9-enyl]amino]propane-1,2-diol

3-[[(Z)-octadec-9-enyl]amino]propane-1,2-diol (PubChem CID 58264345) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is 3-[[(Z)-octadec-9-enyl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[(Z)-octadec-9-enyl]amino]propane-1,2-diol
PubChem CID58264345
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Name3-[[(Z)-octadec-9-enyl]amino]propane-1,2-diol
SMILESCCCCCCCC/C=C\CCCCCCCCNCC(O)CO
InChIInChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21(24)20-23/h9-10,21-24H,2-8,11-20H2,1H3/b10-9-
InChIKeyVLPKQAAYUPRAQJ-KTKRTIGZSA-N
XLogP4.97
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.58
LogP ≤ 54.97
H-Bond Donors ≤ 53
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 3-[[(Z)-octadec-9-enyl]amino]propane-1,2-diol?
The IUPAC name of 3-[[(Z)-octadec-9-enyl]amino]propane-1,2-diol (CID 58264345) is 3-[[(Z)-octadec-9-enyl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[(Z)-octadec-9-enyl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[(Z)-octadec-9-enyl]amino]propane-1,2-diol is CCCCCCCC/C=C\CCCCCCCCNCC(O)CO.
What is the InChIKey of 3-[[(Z)-octadec-9-enyl]amino]propane-1,2-diol?
The InChIKey is VLPKQAAYUPRAQJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21(24)20-23/h9-10,21-24H,2-8,11-20H2,1H3/b10-9-.
What are the key properties of 3-[[(Z)-octadec-9-enyl]amino]propane-1,2-diol?
3-[[(Z)-octadec-9-enyl]amino]propane-1,2-diol has a molecular weight of 341.58 g/mol, XLogP of 4.97, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-octadec-9-enyl]amino]propane-1,2-diol is sourced from PubChem (CID 58264345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).