methyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate

C11H20O4 — CID 58443544

IUPACmethyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate
SMILESCOC(=O)C(CO)CC(=O)C(C)C(C)C
InChIInChI=1S/C11H20O4/c1-7(2)8(3)10(13)5-9(6-12)11(14)15-4/h7-9,12H,5-6H2,1-4H3
InChIKeyAMLUUFNCGAMFRU-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.02
Rot. Bonds6

About methyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate

methyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate (PubChem CID 58443544) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate.

Molecular Properties

Compound Namemethyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate
PubChem CID58443544
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namemethyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate
SMILESCOC(=O)C(CO)CC(=O)C(C)C(C)C
InChIInChI=1S/C11H20O4/c1-7(2)8(3)10(13)5-9(6-12)11(14)15-4/h7-9,12H,5-6H2,1-4H3
InChIKeyAMLUUFNCGAMFRU-UHFFFAOYSA-N
XLogP1.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-(hydroxymethyl)-4-methylpentanoate
CID 88576332
methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate
CID 86048899
methyl 2-(hydroxymethyl)-3-methylbutanoate
CID 11062523
4,5-dimethyl-3-oxohexanamide
CID 87390570
(3R,6S)-3,6,7-trimethyloctane-2,5-dione
CID 144941918
methyl 5-ethyl-2-hydroxy-4-oxoheptanoate
CID 19688722
ethyl (4S)-4,5-dimethyl-3-oxohexanoate
CID 118282267
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate
CID 88594722
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
1-O-(2-hydroxypropyl) 4-O-methyl 2,3-dimethylbutanedioate
CID 155641970
methyl (5R)-5-amino-2-hydroxy-4-oxohexanoate
CID 174417154

Frequently Asked Questions

What is the IUPAC name of methyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate?
The IUPAC name of methyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate (CID 58443544) is methyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate.
What is the SMILES notation for methyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate?
The canonical SMILES for methyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate is COC(=O)C(CO)CC(=O)C(C)C(C)C.
What is the InChIKey of methyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate?
The InChIKey is AMLUUFNCGAMFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-7(2)8(3)10(13)5-9(6-12)11(14)15-4/h7-9,12H,5-6H2,1-4H3.
What are the key properties of methyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate?
methyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate has a molecular weight of 216.28 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate is sourced from PubChem (CID 58443544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).