6,6,7,7,8,8,9,9-octamethyl-10-(10,10,11,11,12,12,13,13-octamethyl-9-octyloctadecan-9-yl)oxy-10-octyloctadecane

C68H138O — CID 140991012

IUPAC6,6,7,7,8,8,9,9-octamethyl-10-(10,10,11,11,12,12,13,13-octamethyl-9-octyloctadecan-9-yl)oxy-10-octyloctadecane
SMILESCCCCCCCCC(CCCCCCCC)(OC(CCCCCCCC)(CCCCCCCC)C(C)(C)C(C)(C)C(C)(C)C(C)(C)CCCCC)C(C)(C)C(C)(C)C(C)(C)C(C)(C)CCCCC
InChIInChI=1S/C68H138O/c1-23-29-35-39-43-49-55-67(56-50-44-40-36-30-24-2,65(19,20)63(15,16)61(11,12)59(7,8)53-47-33-27-5)69-68(57-51-45-41-37-31-25-3,58-52-46-42-38-32-26-4)66(21,22)64(17,18)62(13,14)60(9,10)54-48-34-28-6/h23-58H2,1-22H3
InChIKeyJQIMXRHEVDBKHI-UHFFFAOYSA-N
MW971.85 g/mol
LogP24.85
Rot. Bonds46

About 6,6,7,7,8,8,9,9-octamethyl-10-(10,10,11,11,12,12,13,13-octamethyl-9-octyloctadecan-9-yl)oxy-10-octyloctadecane

6,6,7,7,8,8,9,9-octamethyl-10-(10,10,11,11,12,12,13,13-octamethyl-9-octyloctadecan-9-yl)oxy-10-octyloctadecane (PubChem CID 140991012) has the molecular formula C68H138O and a molecular weight of 971.85 g/mol. Its IUPAC name is 6,6,7,7,8,8,9,9-octamethyl-10-(10,10,11,11,12,12,13,13-octamethyl-9-octyloctadecan-9-yl)oxy-10-octyloctadecane.

Molecular Properties

Compound Name6,6,7,7,8,8,9,9-octamethyl-10-(10,10,11,11,12,12,13,13-octamethyl-9-octyloctadecan-9-yl)oxy-10-octyloctadecane
PubChem CID140991012
Molecular FormulaC68H138O
Molecular Weight971.85 g/mol
Exact Mass971.07
IUPAC Name6,6,7,7,8,8,9,9-octamethyl-10-(10,10,11,11,12,12,13,13-octamethyl-9-octyloctadecan-9-yl)oxy-10-octyloctadecane
SMILESCCCCCCCCC(CCCCCCCC)(OC(CCCCCCCC)(CCCCCCCC)C(C)(C)C(C)(C)C(C)(C)C(C)(C)CCCCC)C(C)(C)C(C)(C)C(C)(C)C(C)(C)CCCCC
InChIInChI=1S/C68H138O/c1-23-29-35-39-43-49-55-67(56-50-44-40-36-30-24-2,65(19,20)63(15,16)61(11,12)59(7,8)53-47-33-27-5)69-68(57-51-45-41-37-31-25-3,58-52-46-42-38-32-26-4)66(21,22)64(17,18)62(13,14)60(9,10)54-48-34-28-6/h23-58H2,1-22H3
InChIKeyJQIMXRHEVDBKHI-UHFFFAOYSA-N
XLogP24.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds46
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.85
LogP ≤ 524.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6,6,7,7,8,8,9,9-octamethyl-10-(10,10,11,11,12,12,13,13-octamethyl-9-octyloctadecan-9-yl)oxy-10-octyloctadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8,9,9-octamethyl-10-(10,10,11,11,12,12,13,13-octamethyl-9-octyloctadecan-9-yl)oxy-10-octyloctadecane?
The IUPAC name of 6,6,7,7,8,8,9,9-octamethyl-10-(10,10,11,11,12,12,13,13-octamethyl-9-octyloctadecan-9-yl)oxy-10-octyloctadecane (CID 140991012) is 6,6,7,7,8,8,9,9-octamethyl-10-(10,10,11,11,12,12,13,13-octamethyl-9-octyloctadecan-9-yl)oxy-10-octyloctadecane.
What is the SMILES notation for 6,6,7,7,8,8,9,9-octamethyl-10-(10,10,11,11,12,12,13,13-octamethyl-9-octyloctadecan-9-yl)oxy-10-octyloctadecane?
The canonical SMILES for 6,6,7,7,8,8,9,9-octamethyl-10-(10,10,11,11,12,12,13,13-octamethyl-9-octyloctadecan-9-yl)oxy-10-octyloctadecane is CCCCCCCCC(CCCCCCCC)(OC(CCCCCCCC)(CCCCCCCC)C(C)(C)C(C)(C)C(C)(C)C(C)(C)CCCCC)C(C)(C)C(C)(C)C(C)(C)C(C)(C)CCCCC.
What is the InChIKey of 6,6,7,7,8,8,9,9-octamethyl-10-(10,10,11,11,12,12,13,13-octamethyl-9-octyloctadecan-9-yl)oxy-10-octyloctadecane?
The InChIKey is JQIMXRHEVDBKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H138O/c1-23-29-35-39-43-49-55-67(56-50-44-40-36-30-24-2,65(19,20)63(15,16)61(11,12)59(7,8)53-47-33-27-5)69-68(57-51-45-41-37-31-25-3,58-52-46-42-38-32-26-4)66(21,22)64(17,18)62(13,14)60(9,10)54-48-34-28-6/h23-58H2,1-22H3.
What are the key properties of 6,6,7,7,8,8,9,9-octamethyl-10-(10,10,11,11,12,12,13,13-octamethyl-9-octyloctadecan-9-yl)oxy-10-octyloctadecane?
6,6,7,7,8,8,9,9-octamethyl-10-(10,10,11,11,12,12,13,13-octamethyl-9-octyloctadecan-9-yl)oxy-10-octyloctadecane has a molecular weight of 971.85 g/mol, XLogP of 24.85, 46 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8,8,9,9-octamethyl-10-(10,10,11,11,12,12,13,13-octamethyl-9-octyloctadecan-9-yl)oxy-10-octyloctadecane is sourced from PubChem (CID 140991012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).