2-hydroxyethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate

C8H14O6 — CID 87238669

IUPAC2-hydroxyethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
SMILESCC(O)C(=O)C(C)(O)C(=O)OCCO
InChIInChI=1S/C8H14O6/c1-5(10)6(11)8(2,13)7(12)14-4-3-9/h5,9-10,13H,3-4H2,1-2H3
InChIKeyWXDBBAGIYOAYPQ-UHFFFAOYSA-N
MW206.19 g/mol
LogP-1.78
Rot. Bonds5

About 2-hydroxyethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate

2-hydroxyethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate (PubChem CID 87238669) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is 2-hydroxyethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate.

Molecular Properties

Compound Name2-hydroxyethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
PubChem CID87238669
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name2-hydroxyethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
SMILESCC(O)C(=O)C(C)(O)C(=O)OCCO
InChIInChI=1S/C8H14O6/c1-5(10)6(11)8(2,13)7(12)14-4-3-9/h5,9-10,13H,3-4H2,1-2H3
InChIKeyWXDBBAGIYOAYPQ-UHFFFAOYSA-N
XLogP-1.78
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
The IUPAC name of 2-hydroxyethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate (CID 87238669) is 2-hydroxyethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate.
What is the SMILES notation for 2-hydroxyethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
The canonical SMILES for 2-hydroxyethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate is CC(O)C(=O)C(C)(O)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
The InChIKey is WXDBBAGIYOAYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6/c1-5(10)6(11)8(2,13)7(12)14-4-3-9/h5,9-10,13H,3-4H2,1-2H3.
What are the key properties of 2-hydroxyethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
2-hydroxyethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate has a molecular weight of 206.19 g/mol, XLogP of -1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate is sourced from PubChem (CID 87238669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).