methyl 2-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]acetate

C8H12O5 — CID 13493537

IUPACmethyl 2-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]acetate
SMILESCOC(=O)CC1(CC=O)OCCO1
InChIInChI=1S/C8H12O5/c1-11-7(10)6-8(2-3-9)12-4-5-13-8/h3H,2,4-6H2,1H3
InChIKeyBNPAIPJVSRPXQX-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.12
Rot. Bonds4

About methyl 2-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]acetate

methyl 2-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]acetate (PubChem CID 13493537) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is methyl 2-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]acetate
PubChem CID13493537
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namemethyl 2-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]acetate
SMILESCOC(=O)CC1(CC=O)OCCO1
InChIInChI=1S/C8H12O5/c1-11-7(10)6-8(2-3-9)12-4-5-13-8/h3H,2,4-6H2,1H3
InChIKeyBNPAIPJVSRPXQX-UHFFFAOYSA-N
XLogP-0.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]acetate?
The IUPAC name of methyl 2-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]acetate (CID 13493537) is methyl 2-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]acetate is COC(=O)CC1(CC=O)OCCO1.
What is the InChIKey of methyl 2-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]acetate?
The InChIKey is BNPAIPJVSRPXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-11-7(10)6-8(2-3-9)12-4-5-13-8/h3H,2,4-6H2,1H3.
What are the key properties of methyl 2-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]acetate?
methyl 2-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]acetate has a molecular weight of 188.18 g/mol, XLogP of -0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]acetate is sourced from PubChem (CID 13493537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).