2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid

C12H18O6 — CID 155256003

IUPAC2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid
SMILESC=C(CC(=O)OCC(C)(C)C)C(=O)OCC(=O)O
InChIInChI=1S/C12H18O6/c1-8(11(16)17-6-9(13)14)5-10(15)18-7-12(2,3)4/h1,5-7H2,2-4H3,(H,13,14)
InChIKeyRBMKUQSZHBYCAZ-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.15
Rot. Bonds6

About 2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid

2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid (PubChem CID 155256003) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid
PubChem CID155256003
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid
SMILESC=C(CC(=O)OCC(C)(C)C)C(=O)OCC(=O)O
InChIInChI=1S/C12H18O6/c1-8(11(16)17-6-9(13)14)5-10(15)18-7-12(2,3)4/h1,5-7H2,2-4H3,(H,13,14)
InChIKeyRBMKUQSZHBYCAZ-UHFFFAOYSA-N
XLogP1.15
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
CID 139630888
2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid
CID 155255732
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate
CID 167546988
2-[4-[2-(3,5-dichlorophenyl)ethoxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid
CID 175196935
6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene
CID 175955666
3-(2-oxobutoxycarbonyl)but-3-enoic acid
CID 154276096
2,2-dimethylpropyl 2-methoxyacetate
CID 542358
bis(2-prop-1-enoxyethyl) 2-methylidenebutanedioate
CID 87920917
1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate
CID 139903608
bis(2-oxooctyl) 2-methylidenebutanedioate
CID 139902508
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
2,2-dimethylpropyl 2-cyanoacetate
CID 19389183

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid?
The IUPAC name of 2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid (CID 155256003) is 2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid?
The canonical SMILES for 2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid is C=C(CC(=O)OCC(C)(C)C)C(=O)OCC(=O)O.
What is the InChIKey of 2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid?
The InChIKey is RBMKUQSZHBYCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-8(11(16)17-6-9(13)14)5-10(15)18-7-12(2,3)4/h1,5-7H2,2-4H3,(H,13,14).
What are the key properties of 2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid?
2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid has a molecular weight of 258.27 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid is sourced from PubChem (CID 155256003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).