2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid

C30H52O8 — CID 20679946

IUPAC2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid
SMILESCCC(C)(CC(CC(C)CC(C)C(=O)OC(C)(C)C1CCC(C)CC1O)C(=O)OC1CCCCO1)C(=O)O
InChIInChI=1S/C30H52O8/c1-8-30(7,28(34)35)18-22(27(33)37-25-11-9-10-14-36-25)16-20(3)15-21(4)26(32)38-29(5,6)23-13-12-19(2)17-24(23)31/h19-25,31H,8-18H2,1-7H3,(H,34,35)
InChIKeyQZZCOEIEXAFZBB-UHFFFAOYSA-N
MW540.74 g/mol
LogP5.73
Rot. Bonds13

About 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid

2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid (PubChem CID 20679946) has the molecular formula C30H52O8 and a molecular weight of 540.74 g/mol. Its IUPAC name is 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid.

Molecular Properties

Compound Name2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid
PubChem CID20679946
Molecular FormulaC30H52O8
Molecular Weight540.74 g/mol
Exact Mass540.37
IUPAC Name2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid
SMILESCCC(C)(CC(CC(C)CC(C)C(=O)OC(C)(C)C1CCC(C)CC1O)C(=O)OC1CCCCO1)C(=O)O
InChIInChI=1S/C30H52O8/c1-8-30(7,28(34)35)18-22(27(33)37-25-11-9-10-14-36-25)16-20(3)15-21(4)26(32)38-29(5,6)23-13-12-19(2)17-24(23)31/h19-25,31H,8-18H2,1-7H3,(H,34,35)
InChIKeyQZZCOEIEXAFZBB-UHFFFAOYSA-N
XLogP5.73
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid?
The IUPAC name of 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid (CID 20679946) is 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid.
What is the SMILES notation for 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid?
The canonical SMILES for 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid is CCC(C)(CC(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-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid?
The InChIKey is QZZCOEIEXAFZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O8/c1-8-30(7,28(34)35)18-22(27(33)37-25-11-9-10-14-36-25)16-20(3)15-21(4)26(32)38-29(5,6)23-13-12-19(2)17-24(23)31/h19-25,31H,8-18H2,1-7H3,(H,34,35).
What are the key properties of 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid?
2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid has a molecular weight of 540.74 g/mol, XLogP of 5.73, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid is sourced from PubChem (CID 20679946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).