(2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate

C10H18O5 — CID 123290772

IUPAC(2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate
SMILESCOC(=O)COC(=O)C(C)CCCCO
InChIInChI=1S/C10H18O5/c1-8(5-3-4-6-11)10(13)15-7-9(12)14-2/h8,11H,3-7H2,1-2H3
InChIKeyODSVQPJGURHOJR-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.50
Rot. Bonds7

About (2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate

(2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate (PubChem CID 123290772) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate
PubChem CID123290772
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name(2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate
SMILESCOC(=O)COC(=O)C(C)CCCCO
InChIInChI=1S/C10H18O5/c1-8(5-3-4-6-11)10(13)15-7-9(12)14-2/h8,11H,3-7H2,1-2H3
InChIKeyODSVQPJGURHOJR-UHFFFAOYSA-N
XLogP0.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 6-hydroxy-2-methylhexanoate
CID 123472845
(2-methoxy-2-oxoethyl) 2-hydroxypropanoate
CID 19788816
(2-methoxy-2-oxoethyl) 2-methylpropanoate
CID 18740014
methyl 4,8-dihydroxyoctanoate
CID 174750860
dimethyl 2-methylnonanedioate
CID 560319
methyl 10,18-dihydroxyoctadecanoate
CID 129219404
methyl (9S)-9,16-dihydroxyhexadecanoate
CID 162875043
trimethyl 1-methylhexadecane-1,8,16-tricarboxylate
CID 567053
methyl 6-hydroxy-2-propylhexanoate
CID 176968447
methyl (2R)-2-amino-6-hydroxyhexanoate
CID 129365766
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
methyl (2R)-2-methyltetradecanoate
CID 163045577

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate?
The IUPAC name of (2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate (CID 123290772) is (2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate is COC(=O)COC(=O)C(C)CCCCO.
What is the InChIKey of (2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate?
The InChIKey is ODSVQPJGURHOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-8(5-3-4-6-11)10(13)15-7-9(12)14-2/h8,11H,3-7H2,1-2H3.
What are the key properties of (2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate?
(2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate has a molecular weight of 218.25 g/mol, XLogP of 0.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate is sourced from PubChem (CID 123290772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).