methyl 2-ethyl-5-hydroxy-2-methyl-3-oxohexanoate

C10H18O4 — CID 167377037

IUPACmethyl 2-ethyl-5-hydroxy-2-methyl-3-oxohexanoate
SMILESCCC(C)(C(=O)CC(C)O)C(=O)OC
InChIInChI=1S/C10H18O4/c1-5-10(3,9(13)14-4)8(12)6-7(2)11/h7,11H,5-6H2,1-4H3
InChIKeyJORWHCUBRCAQTQ-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.92
Rot. Bonds5

About methyl 2-ethyl-5-hydroxy-2-methyl-3-oxohexanoate

methyl 2-ethyl-5-hydroxy-2-methyl-3-oxohexanoate (PubChem CID 167377037) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 2-ethyl-5-hydroxy-2-methyl-3-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-hydroxy-2-methyl-3-oxohexanoate
PubChem CID167377037
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl 2-ethyl-5-hydroxy-2-methyl-3-oxohexanoate
SMILESCCC(C)(C(=O)CC(C)O)C(=O)OC
InChIInChI=1S/C10H18O4/c1-5-10(3,9(13)14-4)8(12)6-7(2)11/h7,11H,5-6H2,1-4H3
InChIKeyJORWHCUBRCAQTQ-UHFFFAOYSA-N
XLogP0.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.92
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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Related Compounds

methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate
CID 131227877
methyl (2R)-2-ethyl-2,3-dimethylbutanoate
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methyl 2-ethyl-2,3-dimethylpentanoate
CID 23269301
3-hydroxy-N-(2-methylbutan-2-yl)butanamide
CID 87908743
CID 90459779
CID 90459779
methane;methyl 2,2-dimethylbutanoate
CID 161256043
methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate
CID 10489549
heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate)
CID 158550023
2-methoxycarbonyl-2,4-dimethylheptanoic acid
CID 114899555
methyl 2-bromo-2,3-dimethylbutanoate
CID 13167259
dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride
CID 146155521
methyl 2-ethyl-3,3-dimethyl-2-(2-methylpropyl)pentanoate
CID 88933353

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-hydroxy-2-methyl-3-oxohexanoate?
The IUPAC name of methyl 2-ethyl-5-hydroxy-2-methyl-3-oxohexanoate (CID 167377037) is methyl 2-ethyl-5-hydroxy-2-methyl-3-oxohexanoate.
What is the SMILES notation for methyl 2-ethyl-5-hydroxy-2-methyl-3-oxohexanoate?
The canonical SMILES for methyl 2-ethyl-5-hydroxy-2-methyl-3-oxohexanoate is CCC(C)(C(=O)CC(C)O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-5-hydroxy-2-methyl-3-oxohexanoate?
The InChIKey is JORWHCUBRCAQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-10(3,9(13)14-4)8(12)6-7(2)11/h7,11H,5-6H2,1-4H3.
What are the key properties of methyl 2-ethyl-5-hydroxy-2-methyl-3-oxohexanoate?
methyl 2-ethyl-5-hydroxy-2-methyl-3-oxohexanoate has a molecular weight of 202.25 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-hydroxy-2-methyl-3-oxohexanoate is sourced from PubChem (CID 167377037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).