3-(2-methoxy-2-oxoethyl)-5-methylhexanoate

C10H17O4- — CID 86625415

IUPAC3-(2-methoxy-2-oxoethyl)-5-methylhexanoate
SMILESCOC(=O)CC(CC(=O)[O-])CC(C)C
InChIInChI=1S/C10H18O4/c1-7(2)4-8(5-9(11)12)6-10(13)14-3/h7-8H,4-6H2,1-3H3,(H,11,12)/p-1
InChIKeyNRXIYKWMCOQUTK-UHFFFAOYSA-M
MW201.24 g/mol
LogP0.35
Rot. Bonds6

About 3-(2-methoxy-2-oxoethyl)-5-methylhexanoate

3-(2-methoxy-2-oxoethyl)-5-methylhexanoate (PubChem CID 86625415) has the molecular formula C10H17O4- and a molecular weight of 201.24 g/mol. Its IUPAC name is 3-(2-methoxy-2-oxoethyl)-5-methylhexanoate.

Molecular Properties

Compound Name3-(2-methoxy-2-oxoethyl)-5-methylhexanoate
PubChem CID86625415
Molecular FormulaC10H17O4-
Molecular Weight201.24 g/mol
Exact Mass201.11
IUPAC Name3-(2-methoxy-2-oxoethyl)-5-methylhexanoate
SMILESCOC(=O)CC(CC(=O)[O-])CC(C)C
InChIInChI=1S/C10H18O4/c1-7(2)4-8(5-9(11)12)6-10(13)14-3/h7-8H,4-6H2,1-3H3,(H,11,12)/p-1
InChIKeyNRXIYKWMCOQUTK-UHFFFAOYSA-M
XLogP0.35
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
CID 86625413
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
azanium (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate
CID 23653061
ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate
CID 156715100
5-methoxy-5-oxo-3-propan-2-ylpentanoate
CID 71332648
methyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate
CID 140532991
methyl (3R)-3-hydroxy-5-methylhexanoate
CID 10920813
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl 4-methoxy-3-(methoxymethyl)butanoate
CID 170299340
dimethyl 3-(methoxymethyl)pentanedioate
CID 141473714
methyl 3,4-dimethylpentanoate
CID 554058
(3S)-3-azaniumyl-5-methylhexanoate
CID 6934241

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-2-oxoethyl)-5-methylhexanoate?
The IUPAC name of 3-(2-methoxy-2-oxoethyl)-5-methylhexanoate (CID 86625415) is 3-(2-methoxy-2-oxoethyl)-5-methylhexanoate.
What is the SMILES notation for 3-(2-methoxy-2-oxoethyl)-5-methylhexanoate?
The canonical SMILES for 3-(2-methoxy-2-oxoethyl)-5-methylhexanoate is COC(=O)CC(CC(=O)[O-])CC(C)C.
What is the InChIKey of 3-(2-methoxy-2-oxoethyl)-5-methylhexanoate?
The InChIKey is NRXIYKWMCOQUTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O4/c1-7(2)4-8(5-9(11)12)6-10(13)14-3/h7-8H,4-6H2,1-3H3,(H,11,12)/p-1.
What are the key properties of 3-(2-methoxy-2-oxoethyl)-5-methylhexanoate?
3-(2-methoxy-2-oxoethyl)-5-methylhexanoate has a molecular weight of 201.24 g/mol, XLogP of 0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-2-oxoethyl)-5-methylhexanoate is sourced from PubChem (CID 86625415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).