diethyl 2-[chloro(cyclopropyl)methylidene]propanedioate

C11H15ClO4 — CID 14490324

IUPACdiethyl 2-[chloro(cyclopropyl)methylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(Cl)C1CC1
InChIInChI=1S/C11H15ClO4/c1-3-15-10(13)8(11(14)16-4-2)9(12)7-5-6-7/h7H,3-6H2,1-2H3
InChIKeyBAGXNDQJMDEZFG-UHFFFAOYSA-N
MW246.69 g/mol
LogP2.02
Rot. Bonds5

About diethyl 2-[chloro(cyclopropyl)methylidene]propanedioate

diethyl 2-[chloro(cyclopropyl)methylidene]propanedioate (PubChem CID 14490324) has the molecular formula C11H15ClO4 and a molecular weight of 246.69 g/mol. Its IUPAC name is diethyl 2-[chloro(cyclopropyl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[chloro(cyclopropyl)methylidene]propanedioate
PubChem CID14490324
Molecular FormulaC11H15ClO4
Molecular Weight246.69 g/mol
Exact Mass246.07
IUPAC Namediethyl 2-[chloro(cyclopropyl)methylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(Cl)C1CC1
InChIInChI=1S/C11H15ClO4/c1-3-15-10(13)8(11(14)16-4-2)9(12)7-5-6-7/h7H,3-6H2,1-2H3
InChIKeyBAGXNDQJMDEZFG-UHFFFAOYSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[chloro(cyclopropyl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[chloro(cyclopropyl)methylidene]propanedioate (CID 14490324) is diethyl 2-[chloro(cyclopropyl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[chloro(cyclopropyl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[chloro(cyclopropyl)methylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(Cl)C1CC1.
What is the InChIKey of diethyl 2-[chloro(cyclopropyl)methylidene]propanedioate?
The InChIKey is BAGXNDQJMDEZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO4/c1-3-15-10(13)8(11(14)16-4-2)9(12)7-5-6-7/h7H,3-6H2,1-2H3.
What are the key properties of diethyl 2-[chloro(cyclopropyl)methylidene]propanedioate?
diethyl 2-[chloro(cyclopropyl)methylidene]propanedioate has a molecular weight of 246.69 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[chloro(cyclopropyl)methylidene]propanedioate is sourced from PubChem (CID 14490324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).