2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;methane;yttrium

C18H42O4Y — CID 158929743

IUPAC2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;methane;yttrium
SMILESC.C.C.C.CCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)O.[Y]
InChIInChI=1S/C14H26O4.4CH4.Y/c1-8-14(7,10(15)16)9-13(5,6)11(17)18-12(2,3)4;;;;;/h8-9H2,1-7H3,(H,15,16);4*1H4;
InChIKeyXTDUREREDABRIR-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.79
Rot. Bonds5

About 2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;methane;yttrium

2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;methane;yttrium (PubChem CID 158929743) has the molecular formula C18H42O4Y and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;methane;yttrium.

Molecular Properties

Compound Name2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;methane;yttrium
PubChem CID158929743
Molecular FormulaC18H42O4Y
Molecular Weight411.44 g/mol
Exact Mass411.21
IUPAC Name2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;methane;yttrium
SMILESC.C.C.C.CCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)O.[Y]
InChIInChI=1S/C14H26O4.4CH4.Y/c1-8-14(7,10(15)16)9-13(5,6)11(17)18-12(2,3)4;;;;;/h8-9H2,1-7H3,(H,15,16);4*1H4;
InChIKeyXTDUREREDABRIR-UHFFFAOYSA-N
XLogP5.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;methane;yttrium with MolForge

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

Launch Full Analysis

Related Compounds

5-(Tert-butoxy)-3,3-dimethyl-5-oxopentanoic acid
CID 15631255
(1S,3R)-3-[(tert-butoxy)carbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 44631724
2-Methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid
CID 10891986
2-Ethyl-2,4,4-trimethyl-5-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-5-oxopentanoic acid
CID 18684364
4-Methoxycarbonyl-2,2,4-trimethylhexanoic acid
CID 18724953
2,2,4,4-Tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 20627288
2-Ethyl-2,4,4-trimethyl-5-(1-methylcycloheptyl)oxy-5-oxopentanoic acid
CID 20679931
2-Ethyl-2,4,4-trimethyl-5-(1-methylcyclohexyl)oxy-5-oxopentanoic acid
CID 20679932
2-Ethyl-2,4,4-trimethyl-5-(1-methylcyclooctyl)oxy-5-oxopentanoic acid
CID 20679933
2-Ethyl-2,4,4-trimethyl-5-(1-methylcyclopentyl)oxy-5-oxopentanoic acid
CID 20679934
2-Ethyl-2,4-dimethyl-5-(1-methylcyclohexyl)oxy-5-oxopentanoic acid
CID 20679940
2-Ethyl-2,4-dimethyl-5-(1-methylcyclopentyl)oxy-5-oxopentanoic acid
CID 20679941

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;methane;yttrium?
The IUPAC name of 2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;methane;yttrium (CID 158929743) is 2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;methane;yttrium.
What is the SMILES notation for 2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;methane;yttrium?
The canonical SMILES for 2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;methane;yttrium is C.C.C.C.CCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)O.[Y].
What is the InChIKey of 2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;methane;yttrium?
The InChIKey is XTDUREREDABRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4.4CH4.Y/c1-8-14(7,10(15)16)9-13(5,6)11(17)18-12(2,3)4;;;;;/h8-9H2,1-7H3,(H,15,16);4*1H4;.
What are the key properties of 2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;methane;yttrium?
2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;methane;yttrium has a molecular weight of 411.44 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;methane;yttrium is sourced from PubChem (CID 158929743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).