[2-hydroxy-2-(3-methyl-2-oxobut-3-enoxy)ethyl] 2-methylbutanoate

C12H20O5 — CID 59499840

IUPAC[2-hydroxy-2-(3-methyl-2-oxobut-3-enoxy)ethyl] 2-methylbutanoate
SMILESC=C(C)C(=O)COC(O)COC(=O)C(C)CC
InChIInChI=1S/C12H20O5/c1-5-9(4)12(15)17-7-11(14)16-6-10(13)8(2)3/h9,11,14H,2,5-7H2,1,3-4H3
InChIKeyBBXAYYZADBDYJM-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.06
Rot. Bonds8

About [2-hydroxy-2-(3-methyl-2-oxobut-3-enoxy)ethyl] 2-methylbutanoate

[2-hydroxy-2-(3-methyl-2-oxobut-3-enoxy)ethyl] 2-methylbutanoate (PubChem CID 59499840) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is [2-hydroxy-2-(3-methyl-2-oxobut-3-enoxy)ethyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-hydroxy-2-(3-methyl-2-oxobut-3-enoxy)ethyl] 2-methylbutanoate
PubChem CID59499840
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name[2-hydroxy-2-(3-methyl-2-oxobut-3-enoxy)ethyl] 2-methylbutanoate
SMILESC=C(C)C(=O)COC(O)COC(=O)C(C)CC
InChIInChI=1S/C12H20O5/c1-5-9(4)12(15)17-7-11(14)16-6-10(13)8(2)3/h9,11,14H,2,5-7H2,1,3-4H3
InChIKeyBBXAYYZADBDYJM-UHFFFAOYSA-N
XLogP1.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-3-propanoyloxypropyl) 2-methylbutanoate
CID 91017157
[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate
CID 131979537
2-(2-methylpropoxy)propyl 2-methylbutanoate
CID 174484897
2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propyl 2-methylbutanoate
CID 58444916
4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate
CID 59696121
(2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate
CID 134215716
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate
CID 87232659
2-propylpentyl 2-methylbutanoate
CID 155014190
sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate
CID 162453586
[2-hydroxy-3-(methylamino)propyl] 2-methylbutanoate
CID 134215870

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(3-methyl-2-oxobut-3-enoxy)ethyl] 2-methylbutanoate?
The IUPAC name of [2-hydroxy-2-(3-methyl-2-oxobut-3-enoxy)ethyl] 2-methylbutanoate (CID 59499840) is [2-hydroxy-2-(3-methyl-2-oxobut-3-enoxy)ethyl] 2-methylbutanoate.
What is the SMILES notation for [2-hydroxy-2-(3-methyl-2-oxobut-3-enoxy)ethyl] 2-methylbutanoate?
The canonical SMILES for [2-hydroxy-2-(3-methyl-2-oxobut-3-enoxy)ethyl] 2-methylbutanoate is C=C(C)C(=O)COC(O)COC(=O)C(C)CC.
What is the InChIKey of [2-hydroxy-2-(3-methyl-2-oxobut-3-enoxy)ethyl] 2-methylbutanoate?
The InChIKey is BBXAYYZADBDYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-9(4)12(15)17-7-11(14)16-6-10(13)8(2)3/h9,11,14H,2,5-7H2,1,3-4H3.
What are the key properties of [2-hydroxy-2-(3-methyl-2-oxobut-3-enoxy)ethyl] 2-methylbutanoate?
[2-hydroxy-2-(3-methyl-2-oxobut-3-enoxy)ethyl] 2-methylbutanoate has a molecular weight of 244.29 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(3-methyl-2-oxobut-3-enoxy)ethyl] 2-methylbutanoate is sourced from PubChem (CID 59499840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).