4-(dimethylamino)butyl (E)-15-decyl-6-octadecylhexacos-5-enoate

C60H119NO2 — CID 54674784

IUPAC4-(dimethylamino)butyl (E)-15-decyl-6-octadecylhexacos-5-enoate
SMILESCCCCCCCCCCCCCCCCCC/C(=C\CCCC(=O)OCCCCN(C)C)CCCCCCCCC(CCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C60H119NO2/c1-6-9-12-15-18-21-22-23-24-25-26-27-29-32-37-42-52-59(54-45-46-55-60(62)63-57-48-47-56-61(4)5)53-44-39-34-33-38-43-51-58(49-40-35-30-20-17-14-11-8-3)50-41-36-31-28-19-16-13-10-7-2/h54,58H,6-53,55-57H2,1-5H3/b59-54+
InChIKeyPEMBBIYZGQQRNP-QHQIVYCFSA-N
MW886.62 g/mol
LogP20.81
Rot. Bonds54

About 4-(dimethylamino)butyl (E)-15-decyl-6-octadecylhexacos-5-enoate

4-(dimethylamino)butyl (E)-15-decyl-6-octadecylhexacos-5-enoate (PubChem CID 54674784) has the molecular formula C60H119NO2 and a molecular weight of 886.62 g/mol. Its IUPAC name is 4-(dimethylamino)butyl (E)-15-decyl-6-octadecylhexacos-5-enoate.

Molecular Properties

Compound Name4-(dimethylamino)butyl (E)-15-decyl-6-octadecylhexacos-5-enoate
PubChem CID54674784
Molecular FormulaC60H119NO2
Molecular Weight886.62 g/mol
Exact Mass885.92
IUPAC Name4-(dimethylamino)butyl (E)-15-decyl-6-octadecylhexacos-5-enoate
SMILESCCCCCCCCCCCCCCCCCC/C(=C\CCCC(=O)OCCCCN(C)C)CCCCCCCCC(CCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C60H119NO2/c1-6-9-12-15-18-21-22-23-24-25-26-27-29-32-37-42-52-59(54-45-46-55-60(62)63-57-48-47-56-61(4)5)53-44-39-34-33-38-43-51-58(49-40-35-30-20-17-14-11-8-3)50-41-36-31-28-19-16-13-10-7-2/h54,58H,6-53,55-57H2,1-5H3/b59-54+
InChIKeyPEMBBIYZGQQRNP-QHQIVYCFSA-N
XLogP20.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds54
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.62
LogP ≤ 520.81
H-Bond Donors ≤ 50
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 4-(dimethylamino)butyl (E)-15-decyl-6-octadecylhexacos-5-enoate 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 4-(dimethylamino)butyl (E)-15-decyl-6-octadecylhexacos-5-enoate?
The IUPAC name of 4-(dimethylamino)butyl (E)-15-decyl-6-octadecylhexacos-5-enoate (CID 54674784) is 4-(dimethylamino)butyl (E)-15-decyl-6-octadecylhexacos-5-enoate.
What is the SMILES notation for 4-(dimethylamino)butyl (E)-15-decyl-6-octadecylhexacos-5-enoate?
The canonical SMILES for 4-(dimethylamino)butyl (E)-15-decyl-6-octadecylhexacos-5-enoate is CCCCCCCCCCCCCCCCCC/C(=C\CCCC(=O)OCCCCN(C)C)CCCCCCCCC(CCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of 4-(dimethylamino)butyl (E)-15-decyl-6-octadecylhexacos-5-enoate?
The InChIKey is PEMBBIYZGQQRNP-QHQIVYCFSA-N. The full InChI is InChI=1S/C60H119NO2/c1-6-9-12-15-18-21-22-23-24-25-26-27-29-32-37-42-52-59(54-45-46-55-60(62)63-57-48-47-56-61(4)5)53-44-39-34-33-38-43-51-58(49-40-35-30-20-17-14-11-8-3)50-41-36-31-28-19-16-13-10-7-2/h54,58H,6-53,55-57H2,1-5H3/b59-54+.
What are the key properties of 4-(dimethylamino)butyl (E)-15-decyl-6-octadecylhexacos-5-enoate?
4-(dimethylamino)butyl (E)-15-decyl-6-octadecylhexacos-5-enoate has a molecular weight of 886.62 g/mol, XLogP of 20.81, 54 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl (E)-15-decyl-6-octadecylhexacos-5-enoate is sourced from PubChem (CID 54674784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).