ethyl 6-chloro-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate

C12H17ClO4 — CID 71401178

IUPACethyl 6-chloro-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)C1CC2(CCCCC2Cl)OC1=O
InChIInChI=1S/C12H17ClO4/c1-2-16-10(14)8-7-12(17-11(8)15)6-4-3-5-9(12)13/h8-9H,2-7H2,1H3
InChIKeyPCACNTVTAHRXMP-UHFFFAOYSA-N
MW260.72 g/mol
LogP2.03
Rot. Bonds2

About ethyl 6-chloro-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate

ethyl 6-chloro-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate (PubChem CID 71401178) has the molecular formula C12H17ClO4 and a molecular weight of 260.72 g/mol. Its IUPAC name is ethyl 6-chloro-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate
PubChem CID71401178
Molecular FormulaC12H17ClO4
Molecular Weight260.72 g/mol
Exact Mass260.08
IUPAC Nameethyl 6-chloro-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)C1CC2(CCCCC2Cl)OC1=O
InChIInChI=1S/C12H17ClO4/c1-2-16-10(14)8-7-12(17-11(8)15)6-4-3-5-9(12)13/h8-9H,2-7H2,1H3
InChIKeyPCACNTVTAHRXMP-UHFFFAOYSA-N
XLogP2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate (CID 71401178) is ethyl 6-chloro-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate is CCOC(=O)C1CC2(CCCCC2Cl)OC1=O.
What is the InChIKey of ethyl 6-chloro-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate?
The InChIKey is PCACNTVTAHRXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO4/c1-2-16-10(14)8-7-12(17-11(8)15)6-4-3-5-9(12)13/h8-9H,2-7H2,1H3.
What are the key properties of ethyl 6-chloro-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate?
ethyl 6-chloro-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate has a molecular weight of 260.72 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 71401178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).