2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid

C20H32O4 — CID 58030943

IUPAC2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid
SMILESCCC(CC(C)(C)C(=O)OC12CC3CC(CC(C3)C1C)C2)C(=O)O
InChIInChI=1S/C20H32O4/c1-5-15(17(21)22)11-19(3,4)18(23)24-20-9-13-6-14(10-20)8-16(7-13)12(20)2/h12-16H,5-11H2,1-4H3,(H,21,22)
InChIKeyDOLNSNLJDGUIBY-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.27
Rot. Bonds6

About 2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid

2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid (PubChem CID 58030943) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid
PubChem CID58030943
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid
SMILESCCC(CC(C)(C)C(=O)OC12CC3CC(CC(C3)C1C)C2)C(=O)O
InChIInChI=1S/C20H32O4/c1-5-15(17(21)22)11-19(3,4)18(23)24-20-9-13-6-14(10-20)8-16(7-13)12(20)2/h12-16H,5-11H2,1-4H3,(H,21,22)
InChIKeyDOLNSNLJDGUIBY-UHFFFAOYSA-N
XLogP4.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-O-(2-methyl-1-adamantyl) 5-O-(4-oxo-1-adamantyl) 4-ethyl-2-methylpentanedioate
CID 23531623
ethane;(2-methyl-1-adamantyl) prop-2-enoate
CID 174890860
2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid
CID 130249816
(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-methyl-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 165020457
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
2-bromo-2-(2-methyl-1-adamantyl)acetic acid
CID 87461971
1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate
CID 58817079
5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethoxy]-2-ethyl-4,4-dimethyl-5-oxopentanoic acid
CID 140961640
CID 123134376
CID 123134376
CID 87086045
CID 87086045
oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate
CID 21350463
(1-tert-butyl-2,4-dimethylcyclopentyl) 2-ethyl-4,4-dimethylpentanoate
CID 144994542

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid?
The IUPAC name of 2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid (CID 58030943) is 2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for 2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid?
The canonical SMILES for 2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid is CCC(CC(C)(C)C(=O)OC12CC3CC(CC(C3)C1C)C2)C(=O)O.
What is the InChIKey of 2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid?
The InChIKey is DOLNSNLJDGUIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-5-15(17(21)22)11-19(3,4)18(23)24-20-9-13-6-14(10-20)8-16(7-13)12(20)2/h12-16H,5-11H2,1-4H3,(H,21,22).
What are the key properties of 2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid?
2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid has a molecular weight of 336.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 58030943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).