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

C36H62O10 — CID 20679929

IUPAC2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-8-methoxycarbonyl-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)OC)C(=O)OC1CCCCO1)C(=O)O
InChIInChI=1S/C36H62O10/c1-11-34(7,28(38)39)18-14-19-35(8,31(42)45-27-15-12-13-20-44-27)23-36(9,30(41)43-10)22-32(3,4)29(40)46-33(5,6)25-17-16-24(2)21-26(25)37/h24-27,37H,11-23H2,1-10H3,(H,38,39)
InChIKeyZVWDTJQJZHIEOI-UHFFFAOYSA-N
MW654.88 g/mol
LogP6.84
Rot. Bonds16

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

2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-8-methoxycarbonyl-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid (PubChem CID 20679929) has the molecular formula C36H62O10 and a molecular weight of 654.88 g/mol. Its IUPAC name is 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-8-methoxycarbonyl-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]-8-methoxycarbonyl-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid
PubChem CID20679929
Molecular FormulaC36H62O10
Molecular Weight654.88 g/mol
Exact Mass654.43
IUPAC Name2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-8-methoxycarbonyl-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)OC)C(=O)OC1CCCCO1)C(=O)O
InChIInChI=1S/C36H62O10/c1-11-34(7,28(38)39)18-14-19-35(8,31(42)45-27-15-12-13-20-44-27)23-36(9,30(41)43-10)22-32(3,4)29(40)46-33(5,6)25-17-16-24(2)21-26(25)37/h24-27,37H,11-23H2,1-10H3,(H,38,39)
InChIKeyZVWDTJQJZHIEOI-UHFFFAOYSA-N
XLogP6.84
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.88
LogP ≤ 56.84
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-2,6,8,10,10-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]-8-methoxycarbonyl-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]-8-methoxycarbonyl-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid (CID 20679929) is 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-8-methoxycarbonyl-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]-8-methoxycarbonyl-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]-8-methoxycarbonyl-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)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-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid?
The InChIKey is ZVWDTJQJZHIEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O10/c1-11-34(7,28(38)39)18-14-19-35(8,31(42)45-27-15-12-13-20-44-27)23-36(9,30(41)43-10)22-32(3,4)29(40)46-33(5,6)25-17-16-24(2)21-26(25)37/h24-27,37H,11-23H2,1-10H3,(H,38,39).
What are the key properties of 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-8-methoxycarbonyl-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid?
2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-8-methoxycarbonyl-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid has a molecular weight of 654.88 g/mol, XLogP of 6.84, 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-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid is sourced from PubChem (CID 20679929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).