diethyl 2-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)propanedioate

C14H17ClO7 — CID 15416320

IUPACdiethyl 2-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1=C(Cl)C(=O)CC12OCCO2
InChIInChI=1S/C14H17ClO7/c1-3-19-12(17)9(13(18)20-4-2)10-11(15)8(16)7-14(10)21-5-6-22-14/h9H,3-7H2,1-2H3
InChIKeyWOTMLHKFSBESFQ-UHFFFAOYSA-N
MW332.74 g/mol
LogP0.94
Rot. Bonds5

About diethyl 2-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)propanedioate

diethyl 2-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)propanedioate (PubChem CID 15416320) has the molecular formula C14H17ClO7 and a molecular weight of 332.74 g/mol. Its IUPAC name is diethyl 2-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)propanedioate
PubChem CID15416320
Molecular FormulaC14H17ClO7
Molecular Weight332.74 g/mol
Exact Mass332.07
IUPAC Namediethyl 2-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1=C(Cl)C(=O)CC12OCCO2
InChIInChI=1S/C14H17ClO7/c1-3-19-12(17)9(13(18)20-4-2)10-11(15)8(16)7-14(10)21-5-6-22-14/h9H,3-7H2,1-2H3
InChIKeyWOTMLHKFSBESFQ-UHFFFAOYSA-N
XLogP0.94
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)propanedioate?
The IUPAC name of diethyl 2-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)propanedioate (CID 15416320) is diethyl 2-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)propanedioate.
What is the SMILES notation for diethyl 2-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)propanedioate?
The canonical SMILES for diethyl 2-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1=C(Cl)C(=O)CC12OCCO2.
What is the InChIKey of diethyl 2-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)propanedioate?
The InChIKey is WOTMLHKFSBESFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO7/c1-3-19-12(17)9(13(18)20-4-2)10-11(15)8(16)7-14(10)21-5-6-22-14/h9H,3-7H2,1-2H3.
What are the key properties of diethyl 2-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)propanedioate?
diethyl 2-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)propanedioate has a molecular weight of 332.74 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)propanedioate is sourced from PubChem (CID 15416320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).