2-[2-(2-adamantyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid

C16H22O7 — CID 175096212

IUPAC2-[2-(2-adamantyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)O
InChIInChI=1S/C16H22O7/c17-12(18)6-16(22,15(20)21)7-13(19)23-14-10-2-8-1-9(4-10)5-11(14)3-8/h8-11,14,22H,1-7H2,(H,17,18)(H,20,21)
InChIKeyFGYAQFVTAIISDV-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.03
Rot. Bonds6

About 2-[2-(2-adamantyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-(2-adamantyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 175096212) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-[2-(2-adamantyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(2-adamantyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID175096212
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name2-[2-(2-adamantyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)O
InChIInChI=1S/C16H22O7/c17-12(18)6-16(22,15(20)21)7-13(19)23-14-10-2-8-1-9(4-10)5-11(14)3-8/h8-11,14,22H,1-7H2,(H,17,18)(H,20,21)
InChIKeyFGYAQFVTAIISDV-UHFFFAOYSA-N
XLogP1.03
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

bis(2-adamantyl) butanedioate
CID 91715078
2-hydroxy-2-(2-oxo-2-piperidin-4-yloxyethyl)butanedioic acid
CID 174892383
lithium;2-(2-cyclohexyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 175408310
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
magnesium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 173155147
trimagnesium;carbonic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173041286
magnesium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;hexahydrate
CID 173498708
trimagnesium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);hydrate
CID 173246705
2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid;lanthanum
CID 87975586
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
CID 87090686
CID 87090686
CID 6335619
CID 6335619

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-adamantyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(2-adamantyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid (CID 175096212) is 2-[2-(2-adamantyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(2-adamantyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(2-adamantyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid is O=C(O)CC(O)(CC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)O.
What is the InChIKey of 2-[2-(2-adamantyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is FGYAQFVTAIISDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7/c17-12(18)6-16(22,15(20)21)7-13(19)23-14-10-2-8-1-9(4-10)5-11(14)3-8/h8-11,14,22H,1-7H2,(H,17,18)(H,20,21).
What are the key properties of 2-[2-(2-adamantyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-(2-adamantyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 326.35 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-adamantyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 175096212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).