2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid;2-phenylethyl propanoate

C20H28O9 — CID 68855030

IUPAC2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid;2-phenylethyl propanoate
SMILESCC(C)OC(=O)CC(O)(CC(=O)O)C(=O)O.CCC(=O)OCCc1ccccc1
InChIInChI=1S/C11H14O2.C9H14O7/c1-2-11(12)13-9-8-10-6-4-3-5-7-10;1-5(2)16-7(12)4-9(15,8(13)14)3-6(10)11/h3-7H,2,8-9H2,1H3;5,15H,3-4H2,1-2H3,(H,10,11)(H,13,14)
InChIKeyLCBYLKYPUCQGRG-UHFFFAOYSA-N
MW412.44 g/mol
LogP1.80
Rot. Bonds10

About 2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid;2-phenylethyl propanoate

2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid;2-phenylethyl propanoate (PubChem CID 68855030) has the molecular formula C20H28O9 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid;2-phenylethyl propanoate.

Molecular Properties

Compound Name2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid;2-phenylethyl propanoate
PubChem CID68855030
Molecular FormulaC20H28O9
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid;2-phenylethyl propanoate
SMILESCC(C)OC(=O)CC(O)(CC(=O)O)C(=O)O.CCC(=O)OCCc1ccccc1
InChIInChI=1S/C11H14O2.C9H14O7/c1-2-11(12)13-9-8-10-6-4-3-5-7-10;1-5(2)16-7(12)4-9(15,8(13)14)3-6(10)11/h3-7H,2,8-9H2,1H3;5,15H,3-4H2,1-2H3,(H,10,11)(H,13,14)
InChIKeyLCBYLKYPUCQGRG-UHFFFAOYSA-N
XLogP1.80
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid;2-phenylethyl propanoate with MolForge

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Related Compounds

1-[(6E)-6,8-dimethyl-9-phenylnon-6-en-1-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 9931928
L-731128
CID 9889873
2-Phenylethyl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside
CID 57509461
Disodium;2-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)butanedioate
CID 160265143
(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]pentanoic acid
CID 95789842
Phenethyl 5-hydroxy-4-oxohexanoate
CID 129882672
methyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate
CID 163029332
Hydroxybenzyltartaric acid
CID 129650150
Ethyl 3-phenyl-2-hydroxy-2-ethoxycarbonyl-propanoate
CID 15828909
5-Hydroxy-2-(6-phenyl-hexyl)-[1,3]dioxane-4,5,6-tricarboxylic acid
CID 44308477
2-(4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-5-hydroxy-[1,3]dioxane-4,5,6-tricarboxylic acid
CID 44308575
diethyl (2R,3R)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
CID 166438890

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid;2-phenylethyl propanoate?
The IUPAC name of 2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid;2-phenylethyl propanoate (CID 68855030) is 2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid;2-phenylethyl propanoate.
What is the SMILES notation for 2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid;2-phenylethyl propanoate?
The canonical SMILES for 2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid;2-phenylethyl propanoate is CC(C)OC(=O)CC(O)(CC(=O)O)C(=O)O.CCC(=O)OCCc1ccccc1.
What is the InChIKey of 2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid;2-phenylethyl propanoate?
The InChIKey is LCBYLKYPUCQGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C9H14O7/c1-2-11(12)13-9-8-10-6-4-3-5-7-10;1-5(2)16-7(12)4-9(15,8(13)14)3-6(10)11/h3-7H,2,8-9H2,1H3;5,15H,3-4H2,1-2H3,(H,10,11)(H,13,14).
What are the key properties of 2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid;2-phenylethyl propanoate?
2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid;2-phenylethyl propanoate has a molecular weight of 412.44 g/mol, XLogP of 1.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid;2-phenylethyl propanoate is sourced from PubChem (CID 68855030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).