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

C31H54O8 — CID 20679945

IUPAC2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,8-tetramethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid
SMILESCCC(C)(CC(CC(C)CC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1O)C(=O)OC1CCCCO1)C(=O)O
InChIInChI=1S/C31H54O8/c1-9-31(8,27(34)35)19-22(26(33)38-25-12-10-11-15-37-25)16-21(3)18-29(4,5)28(36)39-30(6,7)23-14-13-20(2)17-24(23)32/h20-25,32H,9-19H2,1-8H3,(H,34,35)
InChIKeyQKRMZJBQDCHOQY-UHFFFAOYSA-N
MW554.77 g/mol
LogP6.12
Rot. Bonds13

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

2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,8-tetramethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid (PubChem CID 20679945) has the molecular formula C31H54O8 and a molecular weight of 554.77 g/mol. Its IUPAC name is 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,8-tetramethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid.

Molecular Properties

Compound Name2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,8-tetramethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid
PubChem CID20679945
Molecular FormulaC31H54O8
Molecular Weight554.77 g/mol
Exact Mass554.38
IUPAC Name2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,8-tetramethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid
SMILESCCC(C)(CC(CC(C)CC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1O)C(=O)OC1CCCCO1)C(=O)O
InChIInChI=1S/C31H54O8/c1-9-31(8,27(34)35)19-22(26(33)38-25-12-10-11-15-37-25)16-21(3)18-29(4,5)28(36)39-30(6,7)23-14-13-20(2)17-24(23)32/h20-25,32H,9-19H2,1-8H3,(H,34,35)
InChIKeyQKRMZJBQDCHOQY-UHFFFAOYSA-N
XLogP6.12
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.77
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,8-tetramethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic 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-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,8-tetramethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid?
The IUPAC name of 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,8-tetramethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid (CID 20679945) is 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,8-tetramethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid.
What is the SMILES notation for 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,8-tetramethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid?
The canonical SMILES for 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,8-tetramethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid is CCC(C)(CC(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-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,8-tetramethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid?
The InChIKey is QKRMZJBQDCHOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O8/c1-9-31(8,27(34)35)19-22(26(33)38-25-12-10-11-15-37-25)16-21(3)18-29(4,5)28(36)39-30(6,7)23-14-13-20(2)17-24(23)32/h20-25,32H,9-19H2,1-8H3,(H,34,35).
What are the key properties of 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,8-tetramethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid?
2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,8-tetramethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid has a molecular weight of 554.77 g/mol, XLogP of 6.12, 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]-2,6,8,8-tetramethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid is sourced from PubChem (CID 20679945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).