2-ethyl-3-hydroxybutanedioate

C6H8O5-2 — CID 21145023

IUPAC2-ethyl-3-hydroxybutanedioate
SMILESCCC(C(=O)[O-])C(O)C(=O)[O-]
InChIInChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/p-2
InChIKeyJUCRENBZZQKFGK-UHFFFAOYSA-L
MW160.12 g/mol
LogP-3.13
Rot. Bonds4

About 2-ethyl-3-hydroxybutanedioate

2-ethyl-3-hydroxybutanedioate (PubChem CID 21145023) has the molecular formula C6H8O5-2 and a molecular weight of 160.12 g/mol. Its IUPAC name is 2-ethyl-3-hydroxybutanedioate.

Molecular Properties

Compound Name2-ethyl-3-hydroxybutanedioate
PubChem CID21145023
Molecular FormulaC6H8O5-2
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name2-ethyl-3-hydroxybutanedioate
SMILESCCC(C(=O)[O-])C(O)C(=O)[O-]
InChIInChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/p-2
InChIKeyJUCRENBZZQKFGK-UHFFFAOYSA-L
XLogP-3.13
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-3.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hydroxybutanedioate?
The IUPAC name of 2-ethyl-3-hydroxybutanedioate (CID 21145023) is 2-ethyl-3-hydroxybutanedioate.
What is the SMILES notation for 2-ethyl-3-hydroxybutanedioate?
The canonical SMILES for 2-ethyl-3-hydroxybutanedioate is CCC(C(=O)[O-])C(O)C(=O)[O-].
What is the InChIKey of 2-ethyl-3-hydroxybutanedioate?
The InChIKey is JUCRENBZZQKFGK-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/p-2.
What are the key properties of 2-ethyl-3-hydroxybutanedioate?
2-ethyl-3-hydroxybutanedioate has a molecular weight of 160.12 g/mol, XLogP of -3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hydroxybutanedioate is sourced from PubChem (CID 21145023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).