4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid

C9H13ClO4 — CID 175736574

IUPAC4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
SMILESCC(C)(C)C(Cl)OC(=O)C=CC(=O)O
InChIInChI=1S/C9H13ClO4/c1-9(2,3)8(10)14-7(13)5-4-6(11)12/h4-5,8H,1-3H3,(H,11,12)
InChIKeyIAWSREWSLJGZMC-UHFFFAOYSA-N
MW220.65 g/mol
LogP1.78
Rot. Bonds3

About 4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid

4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid (PubChem CID 175736574) has the molecular formula C9H13ClO4 and a molecular weight of 220.65 g/mol. Its IUPAC name is 4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
PubChem CID175736574
Molecular FormulaC9H13ClO4
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Name4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
SMILESCC(C)(C)C(Cl)OC(=O)C=CC(=O)O
InChIInChI=1S/C9H13ClO4/c1-9(2,3)8(10)14-7(13)5-4-6(11)12/h4-5,8H,1-3H3,(H,11,12)
InChIKeyIAWSREWSLJGZMC-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317
bis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate
CID 88803570
bis(1-chloro-2,2-dimethylpropyl) carbonate
CID 87652790
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid
CID 139640278
4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid
CID 154327558
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid
CID 139640262
(Z)-4-(2,3-dimethylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88826298
(E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid
CID 67914393
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
(Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid
CID 174546881
(Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88513418
4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid
CID 171145916

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid (CID 175736574) is 4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid is CC(C)(C)C(Cl)OC(=O)C=CC(=O)O.
What is the InChIKey of 4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid?
The InChIKey is IAWSREWSLJGZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO4/c1-9(2,3)8(10)14-7(13)5-4-6(11)12/h4-5,8H,1-3H3,(H,11,12).
What are the key properties of 4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid?
4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid has a molecular weight of 220.65 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 175736574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).