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

C14H13ClO2 — CID 10848192

IUPACbenzyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate
SMILESO=C(OCc1ccccc1)/C(Cl)=C1/CC12CC2
InChIInChI=1S/C14H13ClO2/c15-12(11-8-14(11)6-7-14)13(16)17-9-10-4-2-1-3-5-10/h1-5H,6-9H2/b12-11+
InChIKeyNCKGTNVBGGWGPT-VAWYXSNFSA-N
MW248.71 g/mol
LogP3.41
Rot. Bonds3

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

benzyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate (PubChem CID 10848192) has the molecular formula C14H13ClO2 and a molecular weight of 248.71 g/mol. Its IUPAC name is benzyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate.

Molecular Properties

Compound Namebenzyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate
PubChem CID10848192
Molecular FormulaC14H13ClO2
Molecular Weight248.71 g/mol
Exact Mass248.06
IUPAC Namebenzyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate
SMILESO=C(OCc1ccccc1)/C(Cl)=C1/CC12CC2
InChIInChI=1S/C14H13ClO2/c15-12(11-8-14(11)6-7-14)13(16)17-9-10-4-2-1-3-5-10/h1-5H,6-9H2/b12-11+
InChIKeyNCKGTNVBGGWGPT-VAWYXSNFSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.41
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

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benzyl benzoate
CID 2345
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benzyl 2-naphthalen-2-yl-2-oxoacetate
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CID 174906307
CID 174906307
benzyl 2-chloroacetate
CID 8786
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
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CID 161313656

Frequently Asked Questions

What is the IUPAC name of benzyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate?
The IUPAC name of benzyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate (CID 10848192) is benzyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate.
What is the SMILES notation for benzyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate?
The canonical SMILES for benzyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate is O=C(OCc1ccccc1)/C(Cl)=C1/CC12CC2.
What is the InChIKey of benzyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate?
The InChIKey is NCKGTNVBGGWGPT-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H13ClO2/c15-12(11-8-14(11)6-7-14)13(16)17-9-10-4-2-1-3-5-10/h1-5H,6-9H2/b12-11+.
What are the key properties of benzyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate?
benzyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate has a molecular weight of 248.71 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate is sourced from PubChem (CID 10848192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).