(Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid

C9H12O5 — CID 88671103

IUPAC(Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid
SMILESCC(C)(C)C(=O)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C9H12O5/c1-9(2,3)8(13)14-7(12)5-4-6(10)11/h4-5H,1-3H3,(H,10,11)/b5-4-
InChIKeyAPBCLLJNQFSFQX-PLNGDYQASA-N
MW200.19 g/mol
LogP0.74
Rot. Bonds2

About (Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid

(Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid (PubChem CID 88671103) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid
PubChem CID88671103
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid
SMILESCC(C)(C)C(=O)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C9H12O5/c1-9(2,3)8(13)14-7(12)5-4-6(10)11/h4-5H,1-3H3,(H,10,11)/b5-4-
InChIKeyAPBCLLJNQFSFQX-PLNGDYQASA-N
XLogP0.74
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid
CID 154353542
(Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane
CID 162307611
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid
CID 123873468
(Z)-4-(2,3-dimethylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88826298
(Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid
CID 157496128
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate
CID 88645434
4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate
CID 90935029
bis((E)-but-2-enedioic acid);hydrazine
CID 174490734
4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 175736574

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid (CID 88671103) is (Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid is CC(C)(C)C(=O)OC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid?
The InChIKey is APBCLLJNQFSFQX-PLNGDYQASA-N. The full InChI is InChI=1S/C9H12O5/c1-9(2,3)8(13)14-7(12)5-4-6(10)11/h4-5H,1-3H3,(H,10,11)/b5-4-.
What are the key properties of (Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid?
(Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid has a molecular weight of 200.19 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 88671103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).