dimethyl 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate

C14H22O7 — CID 67423893

IUPACdimethyl 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCC(=O)C1CC(OC)OC
InChIInChI=1S/C14H22O7/c1-18-11(19-2)7-9-8(5-6-10(9)15)12(13(16)20-3)14(17)21-4/h8-9,11-12H,5-7H2,1-4H3
InChIKeyZNWNOKDXWOUTBV-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.55
Rot. Bonds7

About dimethyl 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate

dimethyl 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate (PubChem CID 67423893) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is dimethyl 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate
PubChem CID67423893
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Namedimethyl 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCC(=O)C1CC(OC)OC
InChIInChI=1S/C14H22O7/c1-18-11(19-2)7-9-8(5-6-10(9)15)12(13(16)20-3)14(17)21-4/h8-9,11-12H,5-7H2,1-4H3
InChIKeyZNWNOKDXWOUTBV-UHFFFAOYSA-N
XLogP0.55
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate (CID 67423893) is dimethyl 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate is COC(=O)C(C(=O)OC)C1CCC(=O)C1CC(OC)OC.
What is the InChIKey of dimethyl 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate?
The InChIKey is ZNWNOKDXWOUTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7/c1-18-11(19-2)7-9-8(5-6-10(9)15)12(13(16)20-3)14(17)21-4/h8-9,11-12H,5-7H2,1-4H3.
What are the key properties of dimethyl 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate?
dimethyl 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate has a molecular weight of 302.32 g/mol, XLogP of 0.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate is sourced from PubChem (CID 67423893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).