methyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]oxirane-2-carboxylate

C10H16O5 — CID 134890244

IUPACmethyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]oxirane-2-carboxylate
SMILESCOC(=O)C1OC1C(C)C1(C)OCCO1
InChIInChI=1S/C10H16O5/c1-6(10(2)13-4-5-14-10)7-8(15-7)9(11)12-3/h6-8H,4-5H2,1-3H3
InChIKeyFQHSCSABMYGFLR-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.33
Rot. Bonds3

About methyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]oxirane-2-carboxylate

methyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]oxirane-2-carboxylate (PubChem CID 134890244) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is methyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]oxirane-2-carboxylate
PubChem CID134890244
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namemethyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]oxirane-2-carboxylate
SMILESCOC(=O)C1OC1C(C)C1(C)OCCO1
InChIInChI=1S/C10H16O5/c1-6(10(2)13-4-5-14-10)7-8(15-7)9(11)12-3/h6-8H,4-5H2,1-3H3
InChIKeyFQHSCSABMYGFLR-UHFFFAOYSA-N
XLogP0.33
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]oxirane-2-carboxylate?
The IUPAC name of methyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]oxirane-2-carboxylate (CID 134890244) is methyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]oxirane-2-carboxylate?
The canonical SMILES for methyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]oxirane-2-carboxylate is COC(=O)C1OC1C(C)C1(C)OCCO1.
What is the InChIKey of methyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]oxirane-2-carboxylate?
The InChIKey is FQHSCSABMYGFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-6(10(2)13-4-5-14-10)7-8(15-7)9(11)12-3/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]oxirane-2-carboxylate?
methyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]oxirane-2-carboxylate has a molecular weight of 216.23 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]oxirane-2-carboxylate is sourced from PubChem (CID 134890244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).