prop-2-enyl 4-chloro-3,3-dimethyl-4-oxobutanoate

C9H13ClO3 — CID 102015712

IUPACprop-2-enyl 4-chloro-3,3-dimethyl-4-oxobutanoate
SMILESC=CCOC(=O)CC(C)(C)C(=O)Cl
InChIInChI=1S/C9H13ClO3/c1-4-5-13-7(11)6-9(2,3)8(10)12/h4H,1,5-6H2,2-3H3
InChIKeyIDASQPFLCYMAAQ-UHFFFAOYSA-N
MW204.65 g/mol
LogP1.90
Rot. Bonds5

About prop-2-enyl 4-chloro-3,3-dimethyl-4-oxobutanoate

prop-2-enyl 4-chloro-3,3-dimethyl-4-oxobutanoate (PubChem CID 102015712) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is prop-2-enyl 4-chloro-3,3-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-chloro-3,3-dimethyl-4-oxobutanoate
PubChem CID102015712
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Nameprop-2-enyl 4-chloro-3,3-dimethyl-4-oxobutanoate
SMILESC=CCOC(=O)CC(C)(C)C(=O)Cl
InChIInChI=1S/C9H13ClO3/c1-4-5-13-7(11)6-9(2,3)8(10)12/h4H,1,5-6H2,2-3H3
InChIKeyIDASQPFLCYMAAQ-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-chloro-3,3-dimethyl-4-oxobutanoate?
The IUPAC name of prop-2-enyl 4-chloro-3,3-dimethyl-4-oxobutanoate (CID 102015712) is prop-2-enyl 4-chloro-3,3-dimethyl-4-oxobutanoate.
What is the SMILES notation for prop-2-enyl 4-chloro-3,3-dimethyl-4-oxobutanoate?
The canonical SMILES for prop-2-enyl 4-chloro-3,3-dimethyl-4-oxobutanoate is C=CCOC(=O)CC(C)(C)C(=O)Cl.
What is the InChIKey of prop-2-enyl 4-chloro-3,3-dimethyl-4-oxobutanoate?
The InChIKey is IDASQPFLCYMAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO3/c1-4-5-13-7(11)6-9(2,3)8(10)12/h4H,1,5-6H2,2-3H3.
What are the key properties of prop-2-enyl 4-chloro-3,3-dimethyl-4-oxobutanoate?
prop-2-enyl 4-chloro-3,3-dimethyl-4-oxobutanoate has a molecular weight of 204.65 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-chloro-3,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 102015712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).