2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid

C12H16O6 — CID 88572930

IUPAC2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid
SMILESC=CC(=O)OCC(C)COC(=O)CC(=C)C(=O)O
InChIInChI=1S/C12H16O6/c1-4-10(13)17-6-8(2)7-18-11(14)5-9(3)12(15)16/h4,8H,1,3,5-7H2,2H3,(H,15,16)
InChIKeyFXXJDJIAGLTRAS-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.93
Rot. Bonds8

About 2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid

2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid (PubChem CID 88572930) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid
PubChem CID88572930
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid
SMILESC=CC(=O)OCC(C)COC(=O)CC(=C)C(=O)O
InChIInChI=1S/C12H16O6/c1-4-10(13)17-6-8(2)7-18-11(14)5-9(3)12(15)16/h4,8H,1,3,5-7H2,2H3,(H,15,16)
InChIKeyFXXJDJIAGLTRAS-UHFFFAOYSA-N
XLogP0.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.93
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-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate
CID 87416560
[2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate
CID 155200525
(2-methyl-3-methylsulfonylpropyl) prop-2-enoate
CID 146585677
2-(dimethylamino)propyl prop-2-enoate;2-methylprop-2-enoic acid
CID 158771008
[2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate
CID 22505843
2-chloropropyl prop-2-enoate;prop-2-enoic acid
CID 175785601
azane;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 88746751
trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride
CID 87502467
2-hydroxypropyl 2-methyl-3-prop-2-enoyloxypropanoate
CID 151533065
(8-amino-2-methyloctyl) prop-2-enoate
CID 150808477
4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid
CID 175329312

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid?
The IUPAC name of 2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid (CID 88572930) is 2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid.
What is the SMILES notation for 2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid?
The canonical SMILES for 2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid is C=CC(=O)OCC(C)COC(=O)CC(=C)C(=O)O.
What is the InChIKey of 2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid?
The InChIKey is FXXJDJIAGLTRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-4-10(13)17-6-8(2)7-18-11(14)5-9(3)12(15)16/h4,8H,1,3,5-7H2,2H3,(H,15,16).
What are the key properties of 2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid?
2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid has a molecular weight of 256.25 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid is sourced from PubChem (CID 88572930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).