2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine

C39H77NO2 — CID 11039228

IUPAC2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(CN)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H77NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-38-39(37-40)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,40H2,1-2H3/b19-17-,20-18-
InChIKeyUQXYRLUPQPRMDS-CLFAGFIQSA-N
MW592.05 g/mol
LogP12.42
Rot. Bonds36

About 2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine

2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine (PubChem CID 11039228) has the molecular formula C39H77NO2 and a molecular weight of 592.05 g/mol. Its IUPAC name is 2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine.

Molecular Properties

Compound Name2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
PubChem CID11039228
Molecular FormulaC39H77NO2
Molecular Weight592.05 g/mol
Exact Mass591.60
IUPAC Name2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(CN)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H77NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-38-39(37-40)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,40H2,1-2H3/b19-17-,20-18-
InChIKeyUQXYRLUPQPRMDS-CLFAGFIQSA-N
XLogP12.42
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.05
LogP ≤ 512.42
H-Bond Donors ≤ 51
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 2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine?
The IUPAC name of 2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine (CID 11039228) is 2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine.
What is the SMILES notation for 2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine?
The canonical SMILES for 2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine is CCCCCCCC/C=C\CCCCCCCCOCC(CN)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine?
The InChIKey is UQXYRLUPQPRMDS-CLFAGFIQSA-N. The full InChI is InChI=1S/C39H77NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-38-39(37-40)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,40H2,1-2H3/b19-17-,20-18-.
What are the key properties of 2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine?
2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine has a molecular weight of 592.05 g/mol, XLogP of 12.42, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine is sourced from PubChem (CID 11039228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).