1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate

C11H20O5 — CID 22892400

IUPAC1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
SMILESCCC(CC(C)C(=O)OC)C(=O)OCCO
InChIInChI=1S/C11H20O5/c1-4-9(11(14)16-6-5-12)7-8(2)10(13)15-3/h8-9,12H,4-7H2,1-3H3
InChIKeyCUEKKCYKXUAORA-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.75
Rot. Bonds7

About 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate

1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate (PubChem CID 22892400) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
PubChem CID22892400
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
SMILESCCC(CC(C)C(=O)OC)C(=O)OCCO
InChIInChI=1S/C11H20O5/c1-4-9(11(14)16-6-5-12)7-8(2)10(13)15-3/h8-9,12H,4-7H2,1-3H3
InChIKeyCUEKKCYKXUAORA-UHFFFAOYSA-N
XLogP0.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
CID 101071261
4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid
CID 176620602
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
CID 166057614
2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium
CID 121284816
2-[4-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium
CID 121284810
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
CID 118582659
2-hydroxyethyl 6-amino-2-ethyl-5-methyl-6-oxohexanoate
CID 22892686
2-hydroxyethyl 2,4-dimethylpentanoate
CID 118601483
1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate
CID 58426029
octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate
CID 140595854
icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 58241540

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate?
The IUPAC name of 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate (CID 22892400) is 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate is CCC(CC(C)C(=O)OC)C(=O)OCCO.
What is the InChIKey of 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate?
The InChIKey is CUEKKCYKXUAORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-4-9(11(14)16-6-5-12)7-8(2)10(13)15-3/h8-9,12H,4-7H2,1-3H3.
What are the key properties of 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate?
1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate has a molecular weight of 232.28 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate is sourced from PubChem (CID 22892400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).