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

C8H14O4 — CID 12785595

IUPACmethyl 5-hydroxy-5-methyl-3-oxohexanoate
SMILESCOC(=O)CC(=O)CC(C)(C)O
InChIInChI=1S/C8H14O4/c1-8(2,11)5-6(9)4-7(10)12-3/h11H,4-5H2,1-3H3
InChIKeyWFNPETLLOLPKCC-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.28
Rot. Bonds4

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

methyl 5-hydroxy-5-methyl-3-oxohexanoate (PubChem CID 12785595) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl 5-hydroxy-5-methyl-3-oxohexanoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-5-methyl-3-oxohexanoate
PubChem CID12785595
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl 5-hydroxy-5-methyl-3-oxohexanoate
SMILESCOC(=O)CC(=O)CC(C)(C)O
InChIInChI=1S/C8H14O4/c1-8(2,11)5-6(9)4-7(10)12-3/h11H,4-5H2,1-3H3
InChIKeyWFNPETLLOLPKCC-UHFFFAOYSA-N
XLogP0.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.28
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 methyl 5-hydroxy-5-methyl-3-oxohexanoate?
The IUPAC name of methyl 5-hydroxy-5-methyl-3-oxohexanoate (CID 12785595) is methyl 5-hydroxy-5-methyl-3-oxohexanoate.
What is the SMILES notation for methyl 5-hydroxy-5-methyl-3-oxohexanoate?
The canonical SMILES for methyl 5-hydroxy-5-methyl-3-oxohexanoate is COC(=O)CC(=O)CC(C)(C)O.
What is the InChIKey of methyl 5-hydroxy-5-methyl-3-oxohexanoate?
The InChIKey is WFNPETLLOLPKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-8(2,11)5-6(9)4-7(10)12-3/h11H,4-5H2,1-3H3.
What are the key properties of methyl 5-hydroxy-5-methyl-3-oxohexanoate?
methyl 5-hydroxy-5-methyl-3-oxohexanoate has a molecular weight of 174.20 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-5-methyl-3-oxohexanoate is sourced from PubChem (CID 12785595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).