ethyl 2-[(2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]acetate

C12H18O5 — CID 123438790

IUPACethyl 2-[(2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]acetate
SMILESCCOC(=O)COC1C=CC2OC(C)(C)OC12
InChIInChI=1S/C12H18O5/c1-4-14-10(13)7-15-8-5-6-9-11(8)17-12(2,3)16-9/h5-6,8-9,11H,4,7H2,1-3H3
InChIKeyUJWBVHVEIICSFT-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.02
Rot. Bonds4

About ethyl 2-[(2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]acetate

ethyl 2-[(2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]acetate (PubChem CID 123438790) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 2-[(2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]acetate
PubChem CID123438790
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl 2-[(2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]acetate
SMILESCCOC(=O)COC1C=CC2OC(C)(C)OC12
InChIInChI=1S/C12H18O5/c1-4-14-10(13)7-15-8-5-6-9-11(8)17-12(2,3)16-9/h5-6,8-9,11H,4,7H2,1-3H3
InChIKeyUJWBVHVEIICSFT-UHFFFAOYSA-N
XLogP1.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]acetate?
The IUPAC name of ethyl 2-[(2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]acetate (CID 123438790) is ethyl 2-[(2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[(2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[(2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]acetate is CCOC(=O)COC1C=CC2OC(C)(C)OC12.
What is the InChIKey of ethyl 2-[(2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]acetate?
The InChIKey is UJWBVHVEIICSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-14-10(13)7-15-8-5-6-9-11(8)17-12(2,3)16-9/h5-6,8-9,11H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[(2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]acetate?
ethyl 2-[(2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]acetate has a molecular weight of 242.27 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]acetate is sourced from PubChem (CID 123438790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).