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

C37H75NO2 — CID 10886269

IUPAC2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(CN)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H75NO2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-39-36-37(35-38)40-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h17,19,37H,3-16,18,20-36,38H2,1-2H3/b19-17-
InChIKeyZIJAERABLGMBDP-ZPHPHTNESA-N
MW566.01 g/mol
LogP11.87
Rot. Bonds35

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

2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propan-1-amine (PubChem CID 10886269) has the molecular formula C37H75NO2 and a molecular weight of 566.01 g/mol. Its IUPAC name is 2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propan-1-amine.

Molecular Properties

Compound Name2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propan-1-amine
PubChem CID10886269
Molecular FormulaC37H75NO2
Molecular Weight566.01 g/mol
Exact Mass565.58
IUPAC Name2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(CN)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H75NO2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-39-36-37(35-38)40-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h17,19,37H,3-16,18,20-36,38H2,1-2H3/b19-17-
InChIKeyZIJAERABLGMBDP-ZPHPHTNESA-N
XLogP11.87
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.01
LogP ≤ 511.87
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-hexadecoxy-3-[(Z)-octadec-9-enoxy]propan-1-amine?
The IUPAC name of 2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propan-1-amine (CID 10886269) is 2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propan-1-amine.
What is the SMILES notation for 2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propan-1-amine?
The canonical SMILES for 2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propan-1-amine is CCCCCCCC/C=C\CCCCCCCCOCC(CN)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propan-1-amine?
The InChIKey is ZIJAERABLGMBDP-ZPHPHTNESA-N. The full InChI is InChI=1S/C37H75NO2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-39-36-37(35-38)40-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h17,19,37H,3-16,18,20-36,38H2,1-2H3/b19-17-.
What are the key properties of 2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propan-1-amine?
2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propan-1-amine has a molecular weight of 566.01 g/mol, XLogP of 11.87, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propan-1-amine is sourced from PubChem (CID 10886269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).