2,2-bis[2,18-dimethyl-10-(8-methylnonoxy)nonadecan-10-yl]-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol

C85H172O4 — CID 22624758

IUPAC2,2-bis[2,18-dimethyl-10-(8-methylnonoxy)nonadecan-10-yl]-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol
SMILESCC(C)CCCCCCCOC(CCCCCCCC(C)C)(CCCCCCCC(C)C)C(CO)(C(O)(CCCCCCCC(C)C)CCCCCCCC(C)C)C(CCCCCCCC(C)C)(CCCCCCCC(C)C)OCCCCCCCC(C)C
InChIInChI=1S/C85H172O4/c1-74(2)57-41-25-17-33-49-65-82(87,66-50-34-18-26-42-58-75(3)4)85(73-86,83(67-51-35-19-27-43-59-76(5)6,68-52-36-20-28-44-60-77(7)8)88-71-55-39-23-31-47-63-80(13)14)84(69-53-37-21-29-45-61-78(9)10,70-54-38-22-30-46-62-79(11)12)89-72-56-40-24-32-48-64-81(15)16/h74-81,86-87H,17-73H2,1-16H3
InChIKeyFYYURJBDBNAVTK-UHFFFAOYSA-N
MW1258.31 g/mol
LogP28.52
Rot. Bonds70

About 2,2-bis[2,18-dimethyl-10-(8-methylnonoxy)nonadecan-10-yl]-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol

2,2-bis[2,18-dimethyl-10-(8-methylnonoxy)nonadecan-10-yl]-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol (PubChem CID 22624758) has the molecular formula C85H172O4 and a molecular weight of 1258.31 g/mol. Its IUPAC name is 2,2-bis[2,18-dimethyl-10-(8-methylnonoxy)nonadecan-10-yl]-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol.

Molecular Properties

Compound Name2,2-bis[2,18-dimethyl-10-(8-methylnonoxy)nonadecan-10-yl]-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol
PubChem CID22624758
Molecular FormulaC85H172O4
Molecular Weight1258.31 g/mol
Exact Mass1257.33
IUPAC Name2,2-bis[2,18-dimethyl-10-(8-methylnonoxy)nonadecan-10-yl]-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol
SMILESCC(C)CCCCCCCOC(CCCCCCCC(C)C)(CCCCCCCC(C)C)C(CO)(C(O)(CCCCCCCC(C)C)CCCCCCCC(C)C)C(CCCCCCCC(C)C)(CCCCCCCC(C)C)OCCCCCCCC(C)C
InChIInChI=1S/C85H172O4/c1-74(2)57-41-25-17-33-49-65-82(87,66-50-34-18-26-42-58-75(3)4)85(73-86,83(67-51-35-19-27-43-59-76(5)6,68-52-36-20-28-44-60-77(7)8)88-71-55-39-23-31-47-63-80(13)14)84(69-53-37-21-29-45-61-78(9)10,70-54-38-22-30-46-62-79(11)12)89-72-56-40-24-32-48-64-81(15)16/h74-81,86-87H,17-73H2,1-16H3
InChIKeyFYYURJBDBNAVTK-UHFFFAOYSA-N
XLogP28.52
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds70
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001258.31
LogP ≤ 528.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2,18-dimethyl-10-(8-methylnonoxy)nonadecan-10-yl]-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol?
The IUPAC name of 2,2-bis[2,18-dimethyl-10-(8-methylnonoxy)nonadecan-10-yl]-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol (CID 22624758) is 2,2-bis[2,18-dimethyl-10-(8-methylnonoxy)nonadecan-10-yl]-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol.
What is the SMILES notation for 2,2-bis[2,18-dimethyl-10-(8-methylnonoxy)nonadecan-10-yl]-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol?
The canonical SMILES for 2,2-bis[2,18-dimethyl-10-(8-methylnonoxy)nonadecan-10-yl]-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol is CC(C)CCCCCCCOC(CCCCCCCC(C)C)(CCCCCCCC(C)C)C(CO)(C(O)(CCCCCCCC(C)C)CCCCCCCC(C)C)C(CCCCCCCC(C)C)(CCCCCCCC(C)C)OCCCCCCCC(C)C.
What is the InChIKey of 2,2-bis[2,18-dimethyl-10-(8-methylnonoxy)nonadecan-10-yl]-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol?
The InChIKey is FYYURJBDBNAVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H172O4/c1-74(2)57-41-25-17-33-49-65-82(87,66-50-34-18-26-42-58-75(3)4)85(73-86,83(67-51-35-19-27-43-59-76(5)6,68-52-36-20-28-44-60-77(7)8)88-71-55-39-23-31-47-63-80(13)14)84(69-53-37-21-29-45-61-78(9)10,70-54-38-22-30-46-62-79(11)12)89-72-56-40-24-32-48-64-81(15)16/h74-81,86-87H,17-73H2,1-16H3.
What are the key properties of 2,2-bis[2,18-dimethyl-10-(8-methylnonoxy)nonadecan-10-yl]-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol?
2,2-bis[2,18-dimethyl-10-(8-methylnonoxy)nonadecan-10-yl]-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol has a molecular weight of 1258.31 g/mol, XLogP of 28.52, 70 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2,18-dimethyl-10-(8-methylnonoxy)nonadecan-10-yl]-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol is sourced from PubChem (CID 22624758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).