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

C8H9ClO2 — CID 14958496

IUPACmethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate
SMILESCOC(=O)/C(Cl)=C1/CC12CC2
InChIInChI=1S/C8H9ClO2/c1-11-7(10)6(9)5-4-8(5)2-3-8/h2-4H2,1H3/b6-5+
InChIKeyZPDNNEPMIVICKL-AATRIKPKSA-N
MW172.61 g/mol
LogP1.84
Rot. Bonds1

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

methyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate (PubChem CID 14958496) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is methyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate.

Molecular Properties

Compound Namemethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate
PubChem CID14958496
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Namemethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate
SMILESCOC(=O)/C(Cl)=C1/CC12CC2
InChIInChI=1S/C8H9ClO2/c1-11-7(10)6(9)5-4-8(5)2-3-8/h2-4H2,1H3/b6-5+
InChIKeyZPDNNEPMIVICKL-AATRIKPKSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.84
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
3-Methyl-2-chlorohept-2-enoic acid, methyl ester
CID 6423319
Methyl 2-chloro-3-ethylpent-2-enoate
CID 19898055
methyl (2E)-2-chloro-2-(2-ethylcyclopropylidene)acetate
CID 11206071
ethyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate
CID 11665526
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-methylcyclopropylidene)acetate
CID 71326721
Methyl chloro(2-propylcyclopropylidene)acetate
CID 71326722
Methyl chloro(2-ethyl-2-methylcyclopropylidene)acetate
CID 71326725
Methyl (2-butylcyclopropylidene)(chloro)acetate
CID 71326726

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate?
The IUPAC name of methyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate (CID 14958496) is methyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate.
What is the SMILES notation for methyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate?
The canonical SMILES for methyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate is COC(=O)/C(Cl)=C1/CC12CC2.
What is the InChIKey of methyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate?
The InChIKey is ZPDNNEPMIVICKL-AATRIKPKSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-11-7(10)6(9)5-4-8(5)2-3-8/h2-4H2,1H3/b6-5+.
What are the key properties of methyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate?
methyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate has a molecular weight of 172.61 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate is sourced from PubChem (CID 14958496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).