methyl 2-chloro-2-(2-ethyl-2-methylcyclopropylidene)acetate

C9H13ClO2 — CID 71326725

IUPACmethyl 2-chloro-2-(2-ethyl-2-methylcyclopropylidene)acetate
SMILESCCC1(C)CC1=C(Cl)C(=O)OC
InChIInChI=1S/C9H13ClO2/c1-4-9(2)5-6(9)7(10)8(11)12-3/h4-5H2,1-3H3
InChIKeyKYEBEAWPFVFGGH-UHFFFAOYSA-N
MW188.65 g/mol
LogP2.47
Rot. Bonds2

About methyl 2-chloro-2-(2-ethyl-2-methylcyclopropylidene)acetate

methyl 2-chloro-2-(2-ethyl-2-methylcyclopropylidene)acetate (PubChem CID 71326725) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is methyl 2-chloro-2-(2-ethyl-2-methylcyclopropylidene)acetate.

Molecular Properties

Compound Namemethyl 2-chloro-2-(2-ethyl-2-methylcyclopropylidene)acetate
PubChem CID71326725
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Namemethyl 2-chloro-2-(2-ethyl-2-methylcyclopropylidene)acetate
SMILESCCC1(C)CC1=C(Cl)C(=O)OC
InChIInChI=1S/C9H13ClO2/c1-4-9(2)5-6(9)7(10)8(11)12-3/h4-5H2,1-3H3
InChIKeyKYEBEAWPFVFGGH-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.47
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-ethyl-2-methylcyclopropylidene)acetate?
The IUPAC name of methyl 2-chloro-2-(2-ethyl-2-methylcyclopropylidene)acetate (CID 71326725) is methyl 2-chloro-2-(2-ethyl-2-methylcyclopropylidene)acetate.
What is the SMILES notation for methyl 2-chloro-2-(2-ethyl-2-methylcyclopropylidene)acetate?
The canonical SMILES for methyl 2-chloro-2-(2-ethyl-2-methylcyclopropylidene)acetate is CCC1(C)CC1=C(Cl)C(=O)OC.
What is the InChIKey of methyl 2-chloro-2-(2-ethyl-2-methylcyclopropylidene)acetate?
The InChIKey is KYEBEAWPFVFGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-4-9(2)5-6(9)7(10)8(11)12-3/h4-5H2,1-3H3.
What are the key properties of methyl 2-chloro-2-(2-ethyl-2-methylcyclopropylidene)acetate?
methyl 2-chloro-2-(2-ethyl-2-methylcyclopropylidene)acetate has a molecular weight of 188.65 g/mol, XLogP of 2.47, 2 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-ethyl-2-methylcyclopropylidene)acetate is sourced from PubChem (CID 71326725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).