methyl 2-[2-(2,2-dimethoxyethylidene)-3-oxocyclopentyl]acetate

C12H18O5 — CID 73018274

IUPACmethyl 2-[2-(2,2-dimethoxyethylidene)-3-oxocyclopentyl]acetate
SMILESCOC(=O)CC1CCC(=O)C1=CC(OC)OC
InChIInChI=1S/C12H18O5/c1-15-11(14)6-8-4-5-10(13)9(8)7-12(16-2)17-3/h7-8,12H,4-6H2,1-3H3
InChIKeyYWXNTFANTNWHJY-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.07
Rot. Bonds5

About methyl 2-[2-(2,2-dimethoxyethylidene)-3-oxocyclopentyl]acetate

methyl 2-[2-(2,2-dimethoxyethylidene)-3-oxocyclopentyl]acetate (PubChem CID 73018274) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl 2-[2-(2,2-dimethoxyethylidene)-3-oxocyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,2-dimethoxyethylidene)-3-oxocyclopentyl]acetate
PubChem CID73018274
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl 2-[2-(2,2-dimethoxyethylidene)-3-oxocyclopentyl]acetate
SMILESCOC(=O)CC1CCC(=O)C1=CC(OC)OC
InChIInChI=1S/C12H18O5/c1-15-11(14)6-8-4-5-10(13)9(8)7-12(16-2)17-3/h7-8,12H,4-6H2,1-3H3
InChIKeyYWXNTFANTNWHJY-UHFFFAOYSA-N
XLogP1.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,2-dimethoxyethylidene)-3-oxocyclopentyl]acetate?
The IUPAC name of methyl 2-[2-(2,2-dimethoxyethylidene)-3-oxocyclopentyl]acetate (CID 73018274) is methyl 2-[2-(2,2-dimethoxyethylidene)-3-oxocyclopentyl]acetate.
What is the SMILES notation for methyl 2-[2-(2,2-dimethoxyethylidene)-3-oxocyclopentyl]acetate?
The canonical SMILES for methyl 2-[2-(2,2-dimethoxyethylidene)-3-oxocyclopentyl]acetate is COC(=O)CC1CCC(=O)C1=CC(OC)OC.
What is the InChIKey of methyl 2-[2-(2,2-dimethoxyethylidene)-3-oxocyclopentyl]acetate?
The InChIKey is YWXNTFANTNWHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-15-11(14)6-8-4-5-10(13)9(8)7-12(16-2)17-3/h7-8,12H,4-6H2,1-3H3.
What are the key properties of methyl 2-[2-(2,2-dimethoxyethylidene)-3-oxocyclopentyl]acetate?
methyl 2-[2-(2,2-dimethoxyethylidene)-3-oxocyclopentyl]acetate has a molecular weight of 242.27 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,2-dimethoxyethylidene)-3-oxocyclopentyl]acetate is sourced from PubChem (CID 73018274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).