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'}

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Related Compounds

Hexyldecyl Oleate
CID 6433037
Pentaerythrityl Tetraoleate
CID 6436503
Octyldodecyl Oleate
CID 6436561
Diisostearyl Dimer Dilinoleate
CID 71587394
Butyloctyl Oleate
CID 71587487
Isostearyl Erucate
CID 91668147
Dioctyldodecyl Dimer Dilinoleate
CID 101761572
Isostearyl Linoleate
CID 16718441
Octyldodecyl Erucate
CID 57478457
Trimethylolpropane trioleate
CID 6436686
9-Octadecenoic acid (9Z)-, 1,1'-[2,2-bis[[(1-oxooctadecyl)oxy]methyl]-1,3-propanediyl] ester
CID 6441327
Neopentyl glycol dioleate
CID 22833335

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).