2-ethylhexyl 3-hydroxy-2-oxopropanoate

C11H20O4 — CID 123564601

IUPAC2-ethylhexyl 3-hydroxy-2-oxopropanoate
SMILESCCCCC(CC)COC(=O)C(=O)CO
InChIInChI=1S/C11H20O4/c1-3-5-6-9(4-2)8-15-11(14)10(13)7-12/h9,12H,3-8H2,1-2H3
InChIKeyBOYBEHJAILFHDU-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.31
Rot. Bonds8

About 2-ethylhexyl 3-hydroxy-2-oxopropanoate

2-ethylhexyl 3-hydroxy-2-oxopropanoate (PubChem CID 123564601) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-ethylhexyl 3-hydroxy-2-oxopropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-hydroxy-2-oxopropanoate
PubChem CID123564601
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-ethylhexyl 3-hydroxy-2-oxopropanoate
SMILESCCCCC(CC)COC(=O)C(=O)CO
InChIInChI=1S/C11H20O4/c1-3-5-6-9(4-2)8-15-11(14)10(13)7-12/h9,12H,3-8H2,1-2H3
InChIKeyBOYBEHJAILFHDU-UHFFFAOYSA-N
XLogP1.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate
CID 156788962
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
acetic acid;2-ethylhexyl acetate
CID 159619780
ethyl 2-ethylhexyl carbonate
CID 54194012
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
2-ethylhexyl 2-aminohexanoate
CID 61303871
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-ethylhexan-1-ol;2-ethylhexyl propanoate
CID 143702468
2-ethylhexyl 2-(methylamino)propanoate
CID 62638367

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-hydroxy-2-oxopropanoate?
The IUPAC name of 2-ethylhexyl 3-hydroxy-2-oxopropanoate (CID 123564601) is 2-ethylhexyl 3-hydroxy-2-oxopropanoate.
What is the SMILES notation for 2-ethylhexyl 3-hydroxy-2-oxopropanoate?
The canonical SMILES for 2-ethylhexyl 3-hydroxy-2-oxopropanoate is CCCCC(CC)COC(=O)C(=O)CO.
What is the InChIKey of 2-ethylhexyl 3-hydroxy-2-oxopropanoate?
The InChIKey is BOYBEHJAILFHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-5-6-9(4-2)8-15-11(14)10(13)7-12/h9,12H,3-8H2,1-2H3.
What are the key properties of 2-ethylhexyl 3-hydroxy-2-oxopropanoate?
2-ethylhexyl 3-hydroxy-2-oxopropanoate has a molecular weight of 216.28 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-hydroxy-2-oxopropanoate is sourced from PubChem (CID 123564601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).