4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid

C10H12O7 — CID 140546317

IUPAC4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid
SMILESCC1(C)OC(=O)C(=C(O)CCC(=O)O)C(=O)O1
InChIInChI=1S/C10H12O7/c1-10(2)16-8(14)7(9(15)17-10)5(11)3-4-6(12)13/h11H,3-4H2,1-2H3,(H,12,13)
InChIKeyMVZLZZOQDVGLDA-UHFFFAOYSA-N
MW244.20 g/mol
LogP0.50
Rot. Bonds3

About 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid

4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid (PubChem CID 140546317) has the molecular formula C10H12O7 and a molecular weight of 244.20 g/mol. Its IUPAC name is 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid
PubChem CID140546317
Molecular FormulaC10H12O7
Molecular Weight244.20 g/mol
Exact Mass244.06
IUPAC Name4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid
SMILESCC1(C)OC(=O)C(=C(O)CCC(=O)O)C(=O)O1
InChIInChI=1S/C10H12O7/c1-10(2)16-8(14)7(9(15)17-10)5(11)3-4-6(12)13/h11H,3-4H2,1-2H3,(H,12,13)
InChIKeyMVZLZZOQDVGLDA-UHFFFAOYSA-N
XLogP0.50
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-(2-fluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54708039
5-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54749074
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylsulfanyl]propanoic acid
CID 10422714
[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-hydroxyethyl] N-tert-butylcarbamate
CID 176729477
5-[1-hydroxy-2-(2,3,5-trichlorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 134115475
5-(1-amino-4-chlorobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 12657483
12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid
CID 11089588
5-[bis(2-hydroxyethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 14783060
2-ethyl-5-(1-hydroxyethylidene)-2-methyl-1,3-dioxane-4,6-dione
CID 54690086
5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11137577
5-[1-(dimethylamino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione
CID 158355472
3-[[(2E)-2-[(4E)-4-[2-(2-carboxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135838661

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid?
The IUPAC name of 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid (CID 140546317) is 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid.
What is the SMILES notation for 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid?
The canonical SMILES for 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid is CC1(C)OC(=O)C(=C(O)CCC(=O)O)C(=O)O1.
What is the InChIKey of 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid?
The InChIKey is MVZLZZOQDVGLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O7/c1-10(2)16-8(14)7(9(15)17-10)5(11)3-4-6(12)13/h11H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid?
4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid has a molecular weight of 244.20 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid is sourced from PubChem (CID 140546317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).