propan-2-yl 4-chloro-4-oxobut-2-enoate

C7H9ClO3 — CID 71363226

IUPACpropan-2-yl 4-chloro-4-oxobut-2-enoate
SMILESCC(C)OC(=O)C=CC(=O)Cl
InChIInChI=1S/C7H9ClO3/c1-5(2)11-7(10)4-3-6(8)9/h3-5H,1-2H3
InChIKeyOOLGYGCHYSUIIS-UHFFFAOYSA-N
MW176.60 g/mol
LogP1.26
Rot. Bonds3

About propan-2-yl 4-chloro-4-oxobut-2-enoate

propan-2-yl 4-chloro-4-oxobut-2-enoate (PubChem CID 71363226) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is propan-2-yl 4-chloro-4-oxobut-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 4-chloro-4-oxobut-2-enoate
PubChem CID71363226
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Namepropan-2-yl 4-chloro-4-oxobut-2-enoate
SMILESCC(C)OC(=O)C=CC(=O)Cl
InChIInChI=1S/C7H9ClO3/c1-5(2)11-7(10)4-3-6(8)9/h3-5H,1-2H3
InChIKeyOOLGYGCHYSUIIS-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
dipropan-2-yl (E)-4-oxopent-2-enedioate
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methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
propan-2-yl 4-oxobut-2-enoate
CID 86106379
4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate
CID 174154485
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CID 68672121
propan-2-yl (E)-5-chloropent-2-enoate
CID 13484269
propan-2-yl (E)-3-methylsulfanylprop-2-enoate
CID 131237570
trimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium
CID 134994374
propan-2-yl carbonochloridate
CID 7917
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
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CID 85365439

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-chloro-4-oxobut-2-enoate?
The IUPAC name of propan-2-yl 4-chloro-4-oxobut-2-enoate (CID 71363226) is propan-2-yl 4-chloro-4-oxobut-2-enoate.
What is the SMILES notation for propan-2-yl 4-chloro-4-oxobut-2-enoate?
The canonical SMILES for propan-2-yl 4-chloro-4-oxobut-2-enoate is CC(C)OC(=O)C=CC(=O)Cl.
What is the InChIKey of propan-2-yl 4-chloro-4-oxobut-2-enoate?
The InChIKey is OOLGYGCHYSUIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO3/c1-5(2)11-7(10)4-3-6(8)9/h3-5H,1-2H3.
What are the key properties of propan-2-yl 4-chloro-4-oxobut-2-enoate?
propan-2-yl 4-chloro-4-oxobut-2-enoate has a molecular weight of 176.60 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-chloro-4-oxobut-2-enoate is sourced from PubChem (CID 71363226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).