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

C33H58O8 — CID 20679928

IUPAC2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10-tetramethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid
SMILESCCC(C)(CCCC(C)(CC(C)CC(C)C(=O)OC(C)(C)C1CCC(C)CC1O)C(=O)OC1CCCCO1)C(=O)O
InChIInChI=1S/C33H58O8/c1-9-32(7,29(36)37)16-12-17-33(8,30(38)40-27-13-10-11-18-39-27)21-23(3)19-24(4)28(35)41-31(5,6)25-15-14-22(2)20-26(25)34/h22-27,34H,9-21H2,1-8H3,(H,36,37)
InChIKeyDYITYCDHCQZENV-UHFFFAOYSA-N
MW582.82 g/mol
LogP6.91
Rot. Bonds15

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

2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10-tetramethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid (PubChem CID 20679928) has the molecular formula C33H58O8 and a molecular weight of 582.82 g/mol. Its IUPAC name is 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10-tetramethyl-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-tetramethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid
PubChem CID20679928
Molecular FormulaC33H58O8
Molecular Weight582.82 g/mol
Exact Mass582.41
IUPAC Name2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10-tetramethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid
SMILESCCC(C)(CCCC(C)(CC(C)CC(C)C(=O)OC(C)(C)C1CCC(C)CC1O)C(=O)OC1CCCCO1)C(=O)O
InChIInChI=1S/C33H58O8/c1-9-32(7,29(36)37)16-12-17-33(8,30(38)40-27-13-10-11-18-39-27)21-23(3)19-24(4)28(35)41-31(5,6)25-15-14-22(2)20-26(25)34/h22-27,34H,9-21H2,1-8H3,(H,36,37)
InChIKeyDYITYCDHCQZENV-UHFFFAOYSA-N
XLogP6.91
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.82
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10-tetramethyl-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-tetramethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid (CID 20679928) is 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10-tetramethyl-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-tetramethyl-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-tetramethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid is CCC(C)(CCCC(C)(CC(C)CC(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-tetramethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid?
The InChIKey is DYITYCDHCQZENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O8/c1-9-32(7,29(36)37)16-12-17-33(8,30(38)40-27-13-10-11-18-39-27)21-23(3)19-24(4)28(35)41-31(5,6)25-15-14-22(2)20-26(25)34/h22-27,34H,9-21H2,1-8H3,(H,36,37).
What are the key properties of 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10-tetramethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid?
2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10-tetramethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid has a molecular weight of 582.82 g/mol, XLogP of 6.91, 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-tetramethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid is sourced from PubChem (CID 20679928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).