ethyl 5-hydroxy-5-methyl-3-oxohexanoate

C9H16O4 — CID 14906631

IUPACethyl 5-hydroxy-5-methyl-3-oxohexanoate
SMILESCCOC(=O)CC(=O)CC(C)(C)O
InChIInChI=1S/C9H16O4/c1-4-13-8(11)5-7(10)6-9(2,3)12/h12H,4-6H2,1-3H3
InChIKeyQBBROKQILDYMCG-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.67
Rot. Bonds5

About ethyl 5-hydroxy-5-methyl-3-oxohexanoate

ethyl 5-hydroxy-5-methyl-3-oxohexanoate (PubChem CID 14906631) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl 5-hydroxy-5-methyl-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-5-methyl-3-oxohexanoate
PubChem CID14906631
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl 5-hydroxy-5-methyl-3-oxohexanoate
SMILESCCOC(=O)CC(=O)CC(C)(C)O
InChIInChI=1S/C9H16O4/c1-4-13-8(11)5-7(10)6-9(2,3)12/h12H,4-6H2,1-3H3
InChIKeyQBBROKQILDYMCG-UHFFFAOYSA-N
XLogP0.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-hydroxy-5-methyl-3-oxohexanoate?
The IUPAC name of ethyl 5-hydroxy-5-methyl-3-oxohexanoate (CID 14906631) is ethyl 5-hydroxy-5-methyl-3-oxohexanoate.
What is the SMILES notation for ethyl 5-hydroxy-5-methyl-3-oxohexanoate?
The canonical SMILES for ethyl 5-hydroxy-5-methyl-3-oxohexanoate is CCOC(=O)CC(=O)CC(C)(C)O.
What is the InChIKey of ethyl 5-hydroxy-5-methyl-3-oxohexanoate?
The InChIKey is QBBROKQILDYMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-13-8(11)5-7(10)6-9(2,3)12/h12H,4-6H2,1-3H3.
What are the key properties of ethyl 5-hydroxy-5-methyl-3-oxohexanoate?
ethyl 5-hydroxy-5-methyl-3-oxohexanoate has a molecular weight of 188.22 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-5-methyl-3-oxohexanoate is sourced from PubChem (CID 14906631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).