ethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate

C9H11ClO2 — CID 11665526

IUPACethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate
SMILESCCOC(=O)/C(Cl)=C1/CC12CC2
InChIInChI=1S/C9H11ClO2/c1-2-12-8(11)7(10)6-5-9(6)3-4-9/h2-5H2,1H3/b7-6+
InChIKeyIMVWRTBEEZODFQ-VOTSOKGWSA-N
MW186.64 g/mol
LogP2.23
Rot. Bonds2

About ethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate

ethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate (PubChem CID 11665526) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is ethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate.

Molecular Properties

Compound Nameethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate
PubChem CID11665526
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Nameethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate
SMILESCCOC(=O)/C(Cl)=C1/CC12CC2
InChIInChI=1S/C9H11ClO2/c1-2-12-8(11)7(10)6-5-9(6)3-4-9/h2-5H2,1H3/b7-6+
InChIKeyIMVWRTBEEZODFQ-VOTSOKGWSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.23
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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Related Compounds

methyl (2Z)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate
CID 11041189
methyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate
CID 14958496
methyl (2E)-2-chloro-2-(2-ethylcyclopropylidene)acetate
CID 11206071
Ethyl 2-chloro-2-cyclopropylideneacetate
CID 11593478
methyl (2Z)-2-chloro-2-(2-ethylcyclopropylidene)acetate
CID 11805248
Methyl 2-chloro-2-(2,2,3,3-tetramethylcyclopropylidene)acetate
CID 12823784
Methyl chloro(2-ethylcyclopropylidene)acetate
CID 71326720
Methyl chloro(2-propylcyclopropylidene)acetate
CID 71326722
Methyl chloro(2-ethyl-2-methylcyclopropylidene)acetate
CID 71326725
Methyl chloro(2,2-dimethylcyclopropylidene)acetate
CID 71326727
Methyl chloro(2,2,3-trimethylcyclopropylidene)acetate
CID 71326728

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate?
The IUPAC name of ethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate (CID 11665526) is ethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate.
What is the SMILES notation for ethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate?
The canonical SMILES for ethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate is CCOC(=O)/C(Cl)=C1/CC12CC2.
What is the InChIKey of ethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate?
The InChIKey is IMVWRTBEEZODFQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-2-12-8(11)7(10)6-5-9(6)3-4-9/h2-5H2,1H3/b7-6+.
What are the key properties of ethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate?
ethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate has a molecular weight of 186.64 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate is sourced from PubChem (CID 11665526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).