4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid

C12H18O7 — CID 87260744

IUPAC4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid
SMILESC=C(C)C(=O)OCCC(O)COC(=O)CCC(=O)O
InChIInChI=1S/C12H18O7/c1-8(2)12(17)18-6-5-9(13)7-19-11(16)4-3-10(14)15/h9,13H,1,3-7H2,2H3,(H,14,15)
InChIKeyYLKQDIGYAMVTKH-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.26
Rot. Bonds9

About 4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid

4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid (PubChem CID 87260744) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is 4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid
PubChem CID87260744
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid
SMILESC=C(C)C(=O)OCCC(O)COC(=O)CCC(=O)O
InChIInChI=1S/C12H18O7/c1-8(2)12(17)18-6-5-9(13)7-19-11(16)4-3-10(14)15/h9,13H,1,3-7H2,2H3,(H,14,15)
InChIKeyYLKQDIGYAMVTKH-UHFFFAOYSA-N
XLogP0.26
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 170691807
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
4-(2-hydroxypentoxy)-4-oxobutanoic acid
CID 89428794
4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 89001607
4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid
CID 87223612
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
CID 140876303
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid
CID 87506668
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
butanedioic acid;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 19967472

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid (CID 87260744) is 4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid is C=C(C)C(=O)OCCC(O)COC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid?
The InChIKey is YLKQDIGYAMVTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-8(2)12(17)18-6-5-9(13)7-19-11(16)4-3-10(14)15/h9,13H,1,3-7H2,2H3,(H,14,15).
What are the key properties of 4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid?
4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid has a molecular weight of 274.27 g/mol, XLogP of 0.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid is sourced from PubChem (CID 87260744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).