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

C35H60O10 — CID 20679930

IUPAC2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-8-methoxycarbonyl-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)OC)C(=O)OC1CCCCO1)C(=O)O
InChIInChI=1S/C35H60O10/c1-10-33(6,29(38)39)17-13-18-34(7,31(41)44-27-14-11-12-19-43-27)22-35(8,30(40)42-9)21-24(3)28(37)45-32(4,5)25-16-15-23(2)20-26(25)36/h23-27,36H,10-22H2,1-9H3,(H,38,39)
InChIKeyWBGZUSCWLDFDLX-UHFFFAOYSA-N
MW640.86 g/mol
LogP6.45
Rot. Bonds16

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

2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-8-methoxycarbonyl-2,6,8,10-tetramethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid (PubChem CID 20679930) has the molecular formula C35H60O10 and a molecular weight of 640.86 g/mol. Its IUPAC name is 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-8-methoxycarbonyl-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]-8-methoxycarbonyl-2,6,8,10-tetramethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid
PubChem CID20679930
Molecular FormulaC35H60O10
Molecular Weight640.86 g/mol
Exact Mass640.42
IUPAC Name2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-8-methoxycarbonyl-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)OC)C(=O)OC1CCCCO1)C(=O)O
InChIInChI=1S/C35H60O10/c1-10-33(6,29(38)39)17-13-18-34(7,31(41)44-27-14-11-12-19-43-27)22-35(8,30(40)42-9)21-24(3)28(37)45-32(4,5)25-16-15-23(2)20-26(25)36/h23-27,36H,10-22H2,1-9H3,(H,38,39)
InChIKeyWBGZUSCWLDFDLX-UHFFFAOYSA-N
XLogP6.45
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.86
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-8-methoxycarbonyl-2,6,8,10-tetramethyl-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]-8-methoxycarbonyl-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]-8-methoxycarbonyl-2,6,8,10-tetramethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid (CID 20679930) is 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-8-methoxycarbonyl-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]-8-methoxycarbonyl-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]-8-methoxycarbonyl-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)OC)C(=O)OC1CCCCO1)C(=O)O.
What is the InChIKey of 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-8-methoxycarbonyl-2,6,8,10-tetramethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid?
The InChIKey is WBGZUSCWLDFDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60O10/c1-10-33(6,29(38)39)17-13-18-34(7,31(41)44-27-14-11-12-19-43-27)22-35(8,30(40)42-9)21-24(3)28(37)45-32(4,5)25-16-15-23(2)20-26(25)36/h23-27,36H,10-22H2,1-9H3,(H,38,39).
What are the key properties of 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-8-methoxycarbonyl-2,6,8,10-tetramethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid?
2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-8-methoxycarbonyl-2,6,8,10-tetramethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid has a molecular weight of 640.86 g/mol, XLogP of 6.45, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-8-methoxycarbonyl-2,6,8,10-tetramethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid is sourced from PubChem (CID 20679930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).