2-[(Z)-heptadec-11-enoxy]-N-methyl-3-[(Z)-9-methylheptadec-11-enoxy]propan-1-amine

C39H77NO2 — CID 134388051

IUPAC2-[(Z)-heptadec-11-enoxy]-N-methyl-3-[(Z)-9-methylheptadec-11-enoxy]propan-1-amine
SMILESCCCCC/C=C\CCCCCCCCCCOC(CNC)COCCCCCCCCC(C)C/C=C\CCCCC
InChIInChI=1S/C39H77NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-22-27-31-35-42-39(36-40-4)37-41-34-30-26-23-21-25-29-33-38(3)32-28-24-12-10-8-6-2/h13-14,24,28,38-40H,5-12,15-23,25-27,29-37H2,1-4H3/b14-13-,28-24-
InChIKeyPKMINTZFDJKSQI-NEIAKXAXSA-N
MW592.05 g/mol
LogP12.15
Rot. Bonds35

About 2-[(Z)-heptadec-11-enoxy]-N-methyl-3-[(Z)-9-methylheptadec-11-enoxy]propan-1-amine

2-[(Z)-heptadec-11-enoxy]-N-methyl-3-[(Z)-9-methylheptadec-11-enoxy]propan-1-amine (PubChem CID 134388051) has the molecular formula C39H77NO2 and a molecular weight of 592.05 g/mol. Its IUPAC name is 2-[(Z)-heptadec-11-enoxy]-N-methyl-3-[(Z)-9-methylheptadec-11-enoxy]propan-1-amine.

Molecular Properties

Compound Name2-[(Z)-heptadec-11-enoxy]-N-methyl-3-[(Z)-9-methylheptadec-11-enoxy]propan-1-amine
PubChem CID134388051
Molecular FormulaC39H77NO2
Molecular Weight592.05 g/mol
Exact Mass591.60
IUPAC Name2-[(Z)-heptadec-11-enoxy]-N-methyl-3-[(Z)-9-methylheptadec-11-enoxy]propan-1-amine
SMILESCCCCC/C=C\CCCCCCCCCCOC(CNC)COCCCCCCCCC(C)C/C=C\CCCCC
InChIInChI=1S/C39H77NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-22-27-31-35-42-39(36-40-4)37-41-34-30-26-23-21-25-29-33-38(3)32-28-24-12-10-8-6-2/h13-14,24,28,38-40H,5-12,15-23,25-27,29-37H2,1-4H3/b14-13-,28-24-
InChIKeyPKMINTZFDJKSQI-NEIAKXAXSA-N
XLogP12.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.05
LogP ≤ 512.15
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'}

Analyze 2-[(Z)-heptadec-11-enoxy]-N-methyl-3-[(Z)-9-methylheptadec-11-enoxy]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-heptadec-11-enoxy]-N-methyl-3-[(Z)-9-methylheptadec-11-enoxy]propan-1-amine?
The IUPAC name of 2-[(Z)-heptadec-11-enoxy]-N-methyl-3-[(Z)-9-methylheptadec-11-enoxy]propan-1-amine (CID 134388051) is 2-[(Z)-heptadec-11-enoxy]-N-methyl-3-[(Z)-9-methylheptadec-11-enoxy]propan-1-amine.
What is the SMILES notation for 2-[(Z)-heptadec-11-enoxy]-N-methyl-3-[(Z)-9-methylheptadec-11-enoxy]propan-1-amine?
The canonical SMILES for 2-[(Z)-heptadec-11-enoxy]-N-methyl-3-[(Z)-9-methylheptadec-11-enoxy]propan-1-amine is CCCCC/C=C\CCCCCCCCCCOC(CNC)COCCCCCCCCC(C)C/C=C\CCCCC.
What is the InChIKey of 2-[(Z)-heptadec-11-enoxy]-N-methyl-3-[(Z)-9-methylheptadec-11-enoxy]propan-1-amine?
The InChIKey is PKMINTZFDJKSQI-NEIAKXAXSA-N. The full InChI is InChI=1S/C39H77NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-22-27-31-35-42-39(36-40-4)37-41-34-30-26-23-21-25-29-33-38(3)32-28-24-12-10-8-6-2/h13-14,24,28,38-40H,5-12,15-23,25-27,29-37H2,1-4H3/b14-13-,28-24-.
What are the key properties of 2-[(Z)-heptadec-11-enoxy]-N-methyl-3-[(Z)-9-methylheptadec-11-enoxy]propan-1-amine?
2-[(Z)-heptadec-11-enoxy]-N-methyl-3-[(Z)-9-methylheptadec-11-enoxy]propan-1-amine has a molecular weight of 592.05 g/mol, XLogP of 12.15, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-heptadec-11-enoxy]-N-methyl-3-[(Z)-9-methylheptadec-11-enoxy]propan-1-amine is sourced from PubChem (CID 134388051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).