ethyl 3-chloro-1,2-dimethyl-2-(2-methylprop-1-enyl)-4-oxocyclobutane-1-carboxylate

C13H19ClO3 — CID 152757152

IUPACethyl 3-chloro-1,2-dimethyl-2-(2-methylprop-1-enyl)-4-oxocyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C)C(=O)C(Cl)C1(C)C=C(C)C
InChIInChI=1S/C13H19ClO3/c1-6-17-11(16)13(5)10(15)9(14)12(13,4)7-8(2)3/h7,9H,6H2,1-5H3
InChIKeyMJLDTSREPDUTSV-UHFFFAOYSA-N
MW258.74 g/mol
LogP2.72
Rot. Bonds3

About ethyl 3-chloro-1,2-dimethyl-2-(2-methylprop-1-enyl)-4-oxocyclobutane-1-carboxylate

ethyl 3-chloro-1,2-dimethyl-2-(2-methylprop-1-enyl)-4-oxocyclobutane-1-carboxylate (PubChem CID 152757152) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is ethyl 3-chloro-1,2-dimethyl-2-(2-methylprop-1-enyl)-4-oxocyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-1,2-dimethyl-2-(2-methylprop-1-enyl)-4-oxocyclobutane-1-carboxylate
PubChem CID152757152
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Nameethyl 3-chloro-1,2-dimethyl-2-(2-methylprop-1-enyl)-4-oxocyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C)C(=O)C(Cl)C1(C)C=C(C)C
InChIInChI=1S/C13H19ClO3/c1-6-17-11(16)13(5)10(15)9(14)12(13,4)7-8(2)3/h7,9H,6H2,1-5H3
InChIKeyMJLDTSREPDUTSV-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-1,2-dimethyl-2-(2-methylprop-1-enyl)-4-oxocyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-chloro-1,2-dimethyl-2-(2-methylprop-1-enyl)-4-oxocyclobutane-1-carboxylate (CID 152757152) is ethyl 3-chloro-1,2-dimethyl-2-(2-methylprop-1-enyl)-4-oxocyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-chloro-1,2-dimethyl-2-(2-methylprop-1-enyl)-4-oxocyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-chloro-1,2-dimethyl-2-(2-methylprop-1-enyl)-4-oxocyclobutane-1-carboxylate is CCOC(=O)C1(C)C(=O)C(Cl)C1(C)C=C(C)C.
What is the InChIKey of ethyl 3-chloro-1,2-dimethyl-2-(2-methylprop-1-enyl)-4-oxocyclobutane-1-carboxylate?
The InChIKey is MJLDTSREPDUTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-6-17-11(16)13(5)10(15)9(14)12(13,4)7-8(2)3/h7,9H,6H2,1-5H3.
What are the key properties of ethyl 3-chloro-1,2-dimethyl-2-(2-methylprop-1-enyl)-4-oxocyclobutane-1-carboxylate?
ethyl 3-chloro-1,2-dimethyl-2-(2-methylprop-1-enyl)-4-oxocyclobutane-1-carboxylate 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-chloro-1,2-dimethyl-2-(2-methylprop-1-enyl)-4-oxocyclobutane-1-carboxylate is sourced from PubChem (CID 152757152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).