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

C8H14O5 — CID 87238677

IUPACethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
SMILESCCOC(=O)C(C)(O)C(=O)C(C)O
InChIInChI=1S/C8H14O5/c1-4-13-7(11)8(3,12)6(10)5(2)9/h5,9,12H,4H2,1-3H3
InChIKeyZCHWSOYFFAYRLF-UHFFFAOYSA-N
MW190.19 g/mol
LogP-0.75
Rot. Bonds4

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

ethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate (PubChem CID 87238677) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is ethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
PubChem CID87238677
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Nameethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
SMILESCCOC(=O)C(C)(O)C(=O)C(C)O
InChIInChI=1S/C8H14O5/c1-4-13-7(11)8(3,12)6(10)5(2)9/h5,9,12H,4H2,1-3H3
InChIKeyZCHWSOYFFAYRLF-UHFFFAOYSA-N
XLogP-0.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
The IUPAC name of ethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate (CID 87238677) is ethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate.
What is the SMILES notation for ethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
The canonical SMILES for ethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate is CCOC(=O)C(C)(O)C(=O)C(C)O.
What is the InChIKey of ethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
The InChIKey is ZCHWSOYFFAYRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-4-13-7(11)8(3,12)6(10)5(2)9/h5,9,12H,4H2,1-3H3.
What are the key properties of ethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
ethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate has a molecular weight of 190.19 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dihydroxy-2-methyl-3-oxopentanoate is sourced from PubChem (CID 87238677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).