dimethyl 2-ethyl-3-hydroxybutanedioate

C8H14O5 — CID 546210

IUPACdimethyl 2-ethyl-3-hydroxybutanedioate
SMILESCCC(C(=O)OC)C(O)C(=O)OC
InChIInChI=1S/C8H14O5/c1-4-5(7(10)12-2)6(9)8(11)13-3/h5-6,9H,4H2,1-3H3
InChIKeyAEQPKUUCNDKZMW-UHFFFAOYSA-N
MW190.19 g/mol
LogP-0.28
Rot. Bonds4

About dimethyl 2-ethyl-3-hydroxybutanedioate

dimethyl 2-ethyl-3-hydroxybutanedioate (PubChem CID 546210) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is dimethyl 2-ethyl-3-hydroxybutanedioate.

Molecular Properties

Compound Namedimethyl 2-ethyl-3-hydroxybutanedioate
PubChem CID546210
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Namedimethyl 2-ethyl-3-hydroxybutanedioate
SMILESCCC(C(=O)OC)C(O)C(=O)OC
InChIInChI=1S/C8H14O5/c1-4-5(7(10)12-2)6(9)8(11)13-3/h5-6,9H,4H2,1-3H3
InChIKeyAEQPKUUCNDKZMW-UHFFFAOYSA-N
XLogP-0.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-ethyl-3-hydroxybutanedioate?
The IUPAC name of dimethyl 2-ethyl-3-hydroxybutanedioate (CID 546210) is dimethyl 2-ethyl-3-hydroxybutanedioate.
What is the SMILES notation for dimethyl 2-ethyl-3-hydroxybutanedioate?
The canonical SMILES for dimethyl 2-ethyl-3-hydroxybutanedioate is CCC(C(=O)OC)C(O)C(=O)OC.
What is the InChIKey of dimethyl 2-ethyl-3-hydroxybutanedioate?
The InChIKey is AEQPKUUCNDKZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-4-5(7(10)12-2)6(9)8(11)13-3/h5-6,9H,4H2,1-3H3.
What are the key properties of dimethyl 2-ethyl-3-hydroxybutanedioate?
dimethyl 2-ethyl-3-hydroxybutanedioate has a molecular weight of 190.19 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethyl-3-hydroxybutanedioate is sourced from PubChem (CID 546210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).