1-[1-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol

C22H45NO2 — CID 57495124

IUPAC1-[1-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol
SMILESCCCCCCCC/C=C\CCCCCCCCN(C(C)O)C(C)O
InChIInChI=1S/C22H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21(2)24)22(3)25/h11-12,21-22,24-25H,4-10,13-20H2,1-3H3/b12-11-
InChIKeyGLFHGFYYJQZWEW-QXMHVHEDSA-N
MW355.61 g/mol
LogP6.00
Rot. Bonds18

About 1-[1-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol

1-[1-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol (PubChem CID 57495124) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is 1-[1-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol.

Molecular Properties

Compound Name1-[1-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol
PubChem CID57495124
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Name1-[1-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol
SMILESCCCCCCCC/C=C\CCCCCCCCN(C(C)O)C(C)O
InChIInChI=1S/C22H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21(2)24)22(3)25/h11-12,21-22,24-25H,4-10,13-20H2,1-3H3/b12-11-
InChIKeyGLFHGFYYJQZWEW-QXMHVHEDSA-N
XLogP6.00
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol?
The IUPAC name of 1-[1-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol (CID 57495124) is 1-[1-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol.
What is the SMILES notation for 1-[1-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol?
The canonical SMILES for 1-[1-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol is CCCCCCCC/C=C\CCCCCCCCN(C(C)O)C(C)O.
What is the InChIKey of 1-[1-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol?
The InChIKey is GLFHGFYYJQZWEW-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21(2)24)22(3)25/h11-12,21-22,24-25H,4-10,13-20H2,1-3H3/b12-11-.
What are the key properties of 1-[1-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol?
1-[1-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol has a molecular weight of 355.61 g/mol, XLogP of 6.00, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol is sourced from PubChem (CID 57495124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).