Distearyl dimer dilinoleate

C72H136O4 — CID 133065464

IUPACoctadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CC1C(C=CC(C1CCCCCC)CCCCCC)CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C72H136O4/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-40-47-55-65-75-71(73)61-53-45-39-37-38-44-52-60-70-68(64-63-67(57-49-15-11-7-3)69(70)59-51-16-12-8-4)58-50-43-42-46-54-62-72(74)76-66-56-48-41-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h52,60,63-64,67-70H,5-51,53-59,61-62,65-66H2,1-4H3
InChIKeyQAULRAMPYGGWGI-UHFFFAOYSA-N
MW1065.80 g/mol
LogP31.60
Rot. Bonds63

About Distearyl dimer dilinoleate

Distearyl dimer dilinoleate (PubChem CID 133065464) has the molecular formula C72H136O4 and a molecular weight of 1065.80 g/mol. Its IUPAC name is octadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate.

Molecular Properties

Compound NameDistearyl dimer dilinoleate
PubChem CID133065464
Molecular FormulaC72H136O4
Molecular Weight1065.80 g/mol
Exact Mass1065.04
IUPAC Nameoctadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CC1C(C=CC(C1CCCCCC)CCCCCC)CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C72H136O4/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-40-47-55-65-75-71(73)61-53-45-39-37-38-44-52-60-70-68(64-63-67(57-49-15-11-7-3)69(70)59-51-16-12-8-4)58-50-43-42-46-54-62-72(74)76-66-56-48-41-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h52,60,63-64,67-70H,5-51,53-59,61-62,65-66H2,1-4H3
InChIKeyQAULRAMPYGGWGI-UHFFFAOYSA-N
XLogP31.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds63
Heavy Atoms76
Complexity1240

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.80
LogP ≤ 531.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Oleyl Oleate
CID 5364672
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Cetyl Oleate
CID 5377655
Chaulmoogric acid ethyl ester
CID 23615635
9-Octadecenoic acid (9Z)-, 2-methylpropyl ester
CID 6436361
Myristyl oleate
CID 5365034
Stearyl oleate
CID 5365194
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Oleyl Stearate
CID 5367704
Stearyl Linoleate
CID 6436474
Oleyl Linoleate
CID 6436476

Frequently Asked Questions

What is the IUPAC name of Distearyl dimer dilinoleate?
The IUPAC name of Distearyl dimer dilinoleate (CID 133065464) is octadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate.
What is the SMILES notation for Distearyl dimer dilinoleate?
The canonical SMILES for Distearyl dimer dilinoleate is CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CC1C(C=CC(C1CCCCCC)CCCCCC)CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of Distearyl dimer dilinoleate?
The InChIKey is QAULRAMPYGGWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H136O4/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-40-47-55-65-75-71(73)61-53-45-39-37-38-44-52-60-70-68(64-63-67(57-49-15-11-7-3)69(70)59-51-16-12-8-4)58-50-43-42-46-54-62-72(74)76-66-56-48-41-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h52,60,63-64,67-70H,5-51,53-59,61-62,65-66H2,1-4H3.
What are the key properties of Distearyl dimer dilinoleate?
Distearyl dimer dilinoleate has a molecular weight of 1065.80 g/mol, XLogP of 31.60, 63 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Distearyl dimer dilinoleate is sourced from PubChem (CID 133065464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).