2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid

C34H60O8 — CID 20679927

IUPAC2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid
SMILESCCC(C)(CCCC(C)(CC(C)CC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1O)C(=O)OC1CCCCO1)C(=O)O
InChIInChI=1S/C34H60O8/c1-10-33(8,28(36)37)17-13-18-34(9,30(39)41-27-14-11-12-19-40-27)22-24(3)21-31(4,5)29(38)42-32(6,7)25-16-15-23(2)20-26(25)35/h23-27,35H,10-22H2,1-9H3,(H,36,37)
InChIKeyFBUONNYLUIWNOO-UHFFFAOYSA-N
MW596.85 g/mol
LogP7.30
Rot. Bonds15

About 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid

2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid (PubChem CID 20679927) has the molecular formula C34H60O8 and a molecular weight of 596.85 g/mol. Its IUPAC name is 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid.

Molecular Properties

Compound Name2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid
PubChem CID20679927
Molecular FormulaC34H60O8
Molecular Weight596.85 g/mol
Exact Mass596.43
IUPAC Name2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid
SMILESCCC(C)(CCCC(C)(CC(C)CC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1O)C(=O)OC1CCCCO1)C(=O)O
InChIInChI=1S/C34H60O8/c1-10-33(8,28(36)37)17-13-18-34(9,30(39)41-27-14-11-12-19-40-27)22-24(3)21-31(4,5)29(38)42-32(6,7)25-16-15-23(2)20-26(25)35/h23-27,35H,10-22H2,1-9H3,(H,36,37)
InChIKeyFBUONNYLUIWNOO-UHFFFAOYSA-N
XLogP7.30
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.85
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid?
The IUPAC name of 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid (CID 20679927) is 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid.
What is the SMILES notation for 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid?
The canonical SMILES for 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid is CCC(C)(CCCC(C)(CC(C)CC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1O)C(=O)OC1CCCCO1)C(=O)O.
What is the InChIKey of 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid?
The InChIKey is FBUONNYLUIWNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O8/c1-10-33(8,28(36)37)17-13-18-34(9,30(39)41-27-14-11-12-19-40-27)22-24(3)21-31(4,5)29(38)42-32(6,7)25-16-15-23(2)20-26(25)35/h23-27,35H,10-22H2,1-9H3,(H,36,37).
What are the key properties of 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid?
2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid has a molecular weight of 596.85 g/mol, XLogP of 7.30, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid is sourced from PubChem (CID 20679927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).