methyl 2-chloro-2-(2,2-dimethylcyclopropylidene)acetate

C8H11ClO2 — CID 71326727

IUPACmethyl 2-chloro-2-(2,2-dimethylcyclopropylidene)acetate
SMILESCOC(=O)C(Cl)=C1CC1(C)C
InChIInChI=1S/C8H11ClO2/c1-8(2)4-5(8)6(9)7(10)11-3/h4H2,1-3H3
InChIKeyDLIMFLJEGMGTKR-UHFFFAOYSA-N
MW174.63 g/mol
LogP2.08
Rot. Bonds1

About methyl 2-chloro-2-(2,2-dimethylcyclopropylidene)acetate

methyl 2-chloro-2-(2,2-dimethylcyclopropylidene)acetate (PubChem CID 71326727) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is methyl 2-chloro-2-(2,2-dimethylcyclopropylidene)acetate.

Molecular Properties

Compound Namemethyl 2-chloro-2-(2,2-dimethylcyclopropylidene)acetate
PubChem CID71326727
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Namemethyl 2-chloro-2-(2,2-dimethylcyclopropylidene)acetate
SMILESCOC(=O)C(Cl)=C1CC1(C)C
InChIInChI=1S/C8H11ClO2/c1-8(2)4-5(8)6(9)7(10)11-3/h4H2,1-3H3
InChIKeyDLIMFLJEGMGTKR-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-(2,2-dimethylcyclopropylidene)acetate?
The IUPAC name of methyl 2-chloro-2-(2,2-dimethylcyclopropylidene)acetate (CID 71326727) is methyl 2-chloro-2-(2,2-dimethylcyclopropylidene)acetate.
What is the SMILES notation for methyl 2-chloro-2-(2,2-dimethylcyclopropylidene)acetate?
The canonical SMILES for methyl 2-chloro-2-(2,2-dimethylcyclopropylidene)acetate is COC(=O)C(Cl)=C1CC1(C)C.
What is the InChIKey of methyl 2-chloro-2-(2,2-dimethylcyclopropylidene)acetate?
The InChIKey is DLIMFLJEGMGTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-8(2)4-5(8)6(9)7(10)11-3/h4H2,1-3H3.
What are the key properties of methyl 2-chloro-2-(2,2-dimethylcyclopropylidene)acetate?
methyl 2-chloro-2-(2,2-dimethylcyclopropylidene)acetate has a molecular weight of 174.63 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-(2,2-dimethylcyclopropylidene)acetate is sourced from PubChem (CID 71326727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).