2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol

C22H45NO2 — CID 6435844

IUPAC2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCO)CCO
InChIInChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h9-10,24-25H,2-8,11-22H2,1H3/b10-9-
InChIKeyBITAPBDLHJQAID-KTKRTIGZSA-N
MW355.61 g/mol
LogP5.31
Rot. Bonds20

About 2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol

2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol (PubChem CID 6435844) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol
PubChem CID6435844
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Name2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCO)CCO
InChIInChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h9-10,24-25H,2-8,11-22H2,1H3/b10-9-
InChIKeyBITAPBDLHJQAID-KTKRTIGZSA-N
XLogP5.31
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 55.31
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 2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol?
The IUPAC name of 2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol (CID 6435844) is 2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol.
What is the SMILES notation for 2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol?
The canonical SMILES for 2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol is CCCCCCCC/C=C\CCCCCCCCN(CCO)CCO.
What is the InChIKey of 2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol?
The InChIKey is BITAPBDLHJQAID-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h9-10,24-25H,2-8,11-22H2,1H3/b10-9-.
What are the key properties of 2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol?
2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol has a molecular weight of 355.61 g/mol, XLogP of 5.31, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol is sourced from PubChem (CID 6435844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).