ethyl 3-(4-chloro-2,2-dimethyl-3-oxocyclobutyl)-2-methylbut-2-enoate

C13H19ClO3 — CID 154262514

IUPACethyl 3-(4-chloro-2,2-dimethyl-3-oxocyclobutyl)-2-methylbut-2-enoate
SMILESCCOC(=O)C(C)=C(C)C1C(Cl)C(=O)C1(C)C
InChIInChI=1S/C13H19ClO3/c1-6-17-12(16)8(3)7(2)9-10(14)11(15)13(9,4)5/h9-10H,6H2,1-5H3
InChIKeyHUKZSTOEZTYETR-UHFFFAOYSA-N
MW258.74 g/mol
LogP2.72
Rot. Bonds3

About ethyl 3-(4-chloro-2,2-dimethyl-3-oxocyclobutyl)-2-methylbut-2-enoate

ethyl 3-(4-chloro-2,2-dimethyl-3-oxocyclobutyl)-2-methylbut-2-enoate (PubChem CID 154262514) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is ethyl 3-(4-chloro-2,2-dimethyl-3-oxocyclobutyl)-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-2,2-dimethyl-3-oxocyclobutyl)-2-methylbut-2-enoate
PubChem CID154262514
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Nameethyl 3-(4-chloro-2,2-dimethyl-3-oxocyclobutyl)-2-methylbut-2-enoate
SMILESCCOC(=O)C(C)=C(C)C1C(Cl)C(=O)C1(C)C
InChIInChI=1S/C13H19ClO3/c1-6-17-12(16)8(3)7(2)9-10(14)11(15)13(9,4)5/h9-10H,6H2,1-5H3
InChIKeyHUKZSTOEZTYETR-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-chloro-2,2-dimethyl-3-oxocyclobutyl)-2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-2,2-dimethyl-3-oxocyclobutyl)-2-methylbut-2-enoate?
The IUPAC name of ethyl 3-(4-chloro-2,2-dimethyl-3-oxocyclobutyl)-2-methylbut-2-enoate (CID 154262514) is ethyl 3-(4-chloro-2,2-dimethyl-3-oxocyclobutyl)-2-methylbut-2-enoate.
What is the SMILES notation for ethyl 3-(4-chloro-2,2-dimethyl-3-oxocyclobutyl)-2-methylbut-2-enoate?
The canonical SMILES for ethyl 3-(4-chloro-2,2-dimethyl-3-oxocyclobutyl)-2-methylbut-2-enoate is CCOC(=O)C(C)=C(C)C1C(Cl)C(=O)C1(C)C.
What is the InChIKey of ethyl 3-(4-chloro-2,2-dimethyl-3-oxocyclobutyl)-2-methylbut-2-enoate?
The InChIKey is HUKZSTOEZTYETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-6-17-12(16)8(3)7(2)9-10(14)11(15)13(9,4)5/h9-10H,6H2,1-5H3.
What are the key properties of ethyl 3-(4-chloro-2,2-dimethyl-3-oxocyclobutyl)-2-methylbut-2-enoate?
ethyl 3-(4-chloro-2,2-dimethyl-3-oxocyclobutyl)-2-methylbut-2-enoate has a molecular weight of 258.74 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-2,2-dimethyl-3-oxocyclobutyl)-2-methylbut-2-enoate is sourced from PubChem (CID 154262514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).