2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid

C8H14O7 — CID 173106065

IUPAC2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid
SMILESCCOC(O)(C(=O)O)C(C)(CO)C(=O)O
InChIInChI=1S/C8H14O7/c1-3-15-8(14,6(12)13)7(2,4-9)5(10)11/h9,14H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyJXPSTTZXLMGBPV-UHFFFAOYSA-N
MW222.19 g/mol
LogP-1.12
Rot. Bonds6

About 2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid

2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid (PubChem CID 173106065) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is 2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid
PubChem CID173106065
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid
SMILESCCOC(O)(C(=O)O)C(C)(CO)C(=O)O
InChIInChI=1S/C8H14O7/c1-3-15-8(14,6(12)13)7(2,4-9)5(10)11/h9,14H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyJXPSTTZXLMGBPV-UHFFFAOYSA-N
XLogP-1.12
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid
CID 162549320
acetic acid;1,1,1-triethoxyethane
CID 90101940
(2S)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 124539750
2,2-dichloro-2-ethoxyacetic acid
CID 87516880
2-ethoxy-2-propylpentanoic acid
CID 78969603
2-(2-ethoxypropan-2-yloxy)acetic acid
CID 89112124
2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoic acid
CID 86184670
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;methoxymethane
CID 87556675
2-ethyl-2,3,3-trimethylbutanedioic acid
CID 54557426
2-(1,1-diethoxyethyl)-2-(hydroxymethyl)propane-1,3-diol
CID 87439986
2-ethoxy-2-methyl-3-oxopent-4-enoic acid
CID 174884314
azane;2-hydroxy-2-(2-hydroxyethoxy)propanoic acid
CID 175336069

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid?
The IUPAC name of 2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid (CID 173106065) is 2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid.
What is the SMILES notation for 2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid?
The canonical SMILES for 2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid is CCOC(O)(C(=O)O)C(C)(CO)C(=O)O.
What is the InChIKey of 2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid?
The InChIKey is JXPSTTZXLMGBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O7/c1-3-15-8(14,6(12)13)7(2,4-9)5(10)11/h9,14H,3-4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid?
2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid has a molecular weight of 222.19 g/mol, XLogP of -1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid is sourced from PubChem (CID 173106065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).