bis[(Z)-octadec-9-enyl] 2,2-dihexadecylpropanedioate

C71H136O4 — CID 72941631

IUPACbis[(Z)-octadec-9-enyl] 2,2-dihexadecylpropanedioate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)C(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C71H136O4/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-67-74-69(72)71(65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3,66-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)70(73)75-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h33-34,37-38H,5-32,35-36,39-68H2,1-4H3/b37-33-,38-34-
InChIKeyYNKNRQTXVROGIX-ZHTVLWRQSA-N
MW1053.86 g/mol
LogP24.88
Rot. Bonds64

About bis[(Z)-octadec-9-enyl] 2,2-dihexadecylpropanedioate

bis[(Z)-octadec-9-enyl] 2,2-dihexadecylpropanedioate (PubChem CID 72941631) has the molecular formula C71H136O4 and a molecular weight of 1053.86 g/mol. Its IUPAC name is bis[(Z)-octadec-9-enyl] 2,2-dihexadecylpropanedioate.

Molecular Properties

Compound Namebis[(Z)-octadec-9-enyl] 2,2-dihexadecylpropanedioate
PubChem CID72941631
Molecular FormulaC71H136O4
Molecular Weight1053.86 g/mol
Exact Mass1053.04
IUPAC Namebis[(Z)-octadec-9-enyl] 2,2-dihexadecylpropanedioate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)C(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C71H136O4/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-67-74-69(72)71(65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3,66-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)70(73)75-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h33-34,37-38H,5-32,35-36,39-68H2,1-4H3/b37-33-,38-34-
InChIKeyYNKNRQTXVROGIX-ZHTVLWRQSA-N
XLogP24.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds64
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.86
LogP ≤ 524.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis[(Z)-octadec-9-enyl] 2,2-dihexadecylpropanedioate 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 bis[(Z)-octadec-9-enyl] 2,2-dihexadecylpropanedioate?
The IUPAC name of bis[(Z)-octadec-9-enyl] 2,2-dihexadecylpropanedioate (CID 72941631) is bis[(Z)-octadec-9-enyl] 2,2-dihexadecylpropanedioate.
What is the SMILES notation for bis[(Z)-octadec-9-enyl] 2,2-dihexadecylpropanedioate?
The canonical SMILES for bis[(Z)-octadec-9-enyl] 2,2-dihexadecylpropanedioate is CCCCCCCC/C=C\CCCCCCCCOC(=O)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)C(=O)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of bis[(Z)-octadec-9-enyl] 2,2-dihexadecylpropanedioate?
The InChIKey is YNKNRQTXVROGIX-ZHTVLWRQSA-N. The full InChI is InChI=1S/C71H136O4/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-67-74-69(72)71(65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3,66-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)70(73)75-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h33-34,37-38H,5-32,35-36,39-68H2,1-4H3/b37-33-,38-34-.
What are the key properties of bis[(Z)-octadec-9-enyl] 2,2-dihexadecylpropanedioate?
bis[(Z)-octadec-9-enyl] 2,2-dihexadecylpropanedioate has a molecular weight of 1053.86 g/mol, XLogP of 24.88, 64 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-octadec-9-enyl] 2,2-dihexadecylpropanedioate is sourced from PubChem (CID 72941631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).