1-(2-hydroxyethylamino)-3-[(E)-octadec-9-enoxy]propan-2-ol

C23H47NO3 — CID 21480862

IUPAC1-(2-hydroxyethylamino)-3-[(E)-octadec-9-enoxy]propan-2-ol
SMILESCCCCCCCC/C=C/CCCCCCCCOCC(O)CNCCO
InChIInChI=1S/C23H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22-23(26)21-24-18-19-25/h9-10,23-26H,2-8,11-22H2,1H3/b10-9+
InChIKeyHLESWMDYEDWPDX-MDZDMXLPSA-N
MW385.63 g/mol
LogP4.98
Rot. Bonds22

About 1-(2-hydroxyethylamino)-3-[(E)-octadec-9-enoxy]propan-2-ol

1-(2-hydroxyethylamino)-3-[(E)-octadec-9-enoxy]propan-2-ol (PubChem CID 21480862) has the molecular formula C23H47NO3 and a molecular weight of 385.63 g/mol. Its IUPAC name is 1-(2-hydroxyethylamino)-3-[(E)-octadec-9-enoxy]propan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxyethylamino)-3-[(E)-octadec-9-enoxy]propan-2-ol
PubChem CID21480862
Molecular FormulaC23H47NO3
Molecular Weight385.63 g/mol
Exact Mass385.36
IUPAC Name1-(2-hydroxyethylamino)-3-[(E)-octadec-9-enoxy]propan-2-ol
SMILESCCCCCCCC/C=C/CCCCCCCCOCC(O)CNCCO
InChIInChI=1S/C23H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22-23(26)21-24-18-19-25/h9-10,23-26H,2-8,11-22H2,1H3/b10-9+
InChIKeyHLESWMDYEDWPDX-MDZDMXLPSA-N
XLogP4.98
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.63
LogP ≤ 54.98
H-Bond Donors ≤ 53
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-hydroxyethylamino)-3-[(E)-octadec-9-enoxy]propan-2-ol?
The IUPAC name of 1-(2-hydroxyethylamino)-3-[(E)-octadec-9-enoxy]propan-2-ol (CID 21480862) is 1-(2-hydroxyethylamino)-3-[(E)-octadec-9-enoxy]propan-2-ol.
What is the SMILES notation for 1-(2-hydroxyethylamino)-3-[(E)-octadec-9-enoxy]propan-2-ol?
The canonical SMILES for 1-(2-hydroxyethylamino)-3-[(E)-octadec-9-enoxy]propan-2-ol is CCCCCCCC/C=C/CCCCCCCCOCC(O)CNCCO.
What is the InChIKey of 1-(2-hydroxyethylamino)-3-[(E)-octadec-9-enoxy]propan-2-ol?
The InChIKey is HLESWMDYEDWPDX-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22-23(26)21-24-18-19-25/h9-10,23-26H,2-8,11-22H2,1H3/b10-9+.
What are the key properties of 1-(2-hydroxyethylamino)-3-[(E)-octadec-9-enoxy]propan-2-ol?
1-(2-hydroxyethylamino)-3-[(E)-octadec-9-enoxy]propan-2-ol has a molecular weight of 385.63 g/mol, XLogP of 4.98, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylamino)-3-[(E)-octadec-9-enoxy]propan-2-ol is sourced from PubChem (CID 21480862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).