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

C35H71NO2 — CID 10940480

IUPAC2-[(Z)-octadec-9-enoxy]-3-tetradecoxypropan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOC(CN)COCCCCCCCCCCCCCC
InChIInChI=1S/C35H71NO2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-38-35(33-36)34-37-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34,36H2,1-2H3/b18-17-
InChIKeyGIRCQEXLETXFAG-ZCXUNETKSA-N
MW537.96 g/mol
LogP11.09
Rot. Bonds33

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

2-[(Z)-octadec-9-enoxy]-3-tetradecoxypropan-1-amine (PubChem CID 10940480) has the molecular formula C35H71NO2 and a molecular weight of 537.96 g/mol. Its IUPAC name is 2-[(Z)-octadec-9-enoxy]-3-tetradecoxypropan-1-amine.

Molecular Properties

Compound Name2-[(Z)-octadec-9-enoxy]-3-tetradecoxypropan-1-amine
PubChem CID10940480
Molecular FormulaC35H71NO2
Molecular Weight537.96 g/mol
Exact Mass537.55
IUPAC Name2-[(Z)-octadec-9-enoxy]-3-tetradecoxypropan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOC(CN)COCCCCCCCCCCCCCC
InChIInChI=1S/C35H71NO2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-38-35(33-36)34-37-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34,36H2,1-2H3/b18-17-
InChIKeyGIRCQEXLETXFAG-ZCXUNETKSA-N
XLogP11.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.96
LogP ≤ 511.09
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-[(Z)-octadec-9-enoxy]-3-tetradecoxypropan-1-amine?
The IUPAC name of 2-[(Z)-octadec-9-enoxy]-3-tetradecoxypropan-1-amine (CID 10940480) is 2-[(Z)-octadec-9-enoxy]-3-tetradecoxypropan-1-amine.
What is the SMILES notation for 2-[(Z)-octadec-9-enoxy]-3-tetradecoxypropan-1-amine?
The canonical SMILES for 2-[(Z)-octadec-9-enoxy]-3-tetradecoxypropan-1-amine is CCCCCCCC/C=C\CCCCCCCCOC(CN)COCCCCCCCCCCCCCC.
What is the InChIKey of 2-[(Z)-octadec-9-enoxy]-3-tetradecoxypropan-1-amine?
The InChIKey is GIRCQEXLETXFAG-ZCXUNETKSA-N. The full InChI is InChI=1S/C35H71NO2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-38-35(33-36)34-37-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34,36H2,1-2H3/b18-17-.
What are the key properties of 2-[(Z)-octadec-9-enoxy]-3-tetradecoxypropan-1-amine?
2-[(Z)-octadec-9-enoxy]-3-tetradecoxypropan-1-amine has a molecular weight of 537.96 g/mol, XLogP of 11.09, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-octadec-9-enoxy]-3-tetradecoxypropan-1-amine is sourced from PubChem (CID 10940480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).