ethyl 2-formyl-3-(2-methyl-1,3-dioxolan-2-yl)propanoate

C10H16O5 — CID 87490507

IUPACethyl 2-formyl-3-(2-methyl-1,3-dioxolan-2-yl)propanoate
SMILESCCOC(=O)C(C=O)CC1(C)OCCO1
InChIInChI=1S/C10H16O5/c1-3-13-9(12)8(7-11)6-10(2)14-4-5-15-10/h7-8H,3-6H2,1-2H3
InChIKeyFBCSMZMGDZBJBR-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.52
Rot. Bonds5

About ethyl 2-formyl-3-(2-methyl-1,3-dioxolan-2-yl)propanoate

ethyl 2-formyl-3-(2-methyl-1,3-dioxolan-2-yl)propanoate (PubChem CID 87490507) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is ethyl 2-formyl-3-(2-methyl-1,3-dioxolan-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-formyl-3-(2-methyl-1,3-dioxolan-2-yl)propanoate
PubChem CID87490507
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameethyl 2-formyl-3-(2-methyl-1,3-dioxolan-2-yl)propanoate
SMILESCCOC(=O)C(C=O)CC1(C)OCCO1
InChIInChI=1S/C10H16O5/c1-3-13-9(12)8(7-11)6-10(2)14-4-5-15-10/h7-8H,3-6H2,1-2H3
InChIKeyFBCSMZMGDZBJBR-UHFFFAOYSA-N
XLogP0.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-formyl-3-(2-methyl-1,3-dioxolan-2-yl)propanoate?
The IUPAC name of ethyl 2-formyl-3-(2-methyl-1,3-dioxolan-2-yl)propanoate (CID 87490507) is ethyl 2-formyl-3-(2-methyl-1,3-dioxolan-2-yl)propanoate.
What is the SMILES notation for ethyl 2-formyl-3-(2-methyl-1,3-dioxolan-2-yl)propanoate?
The canonical SMILES for ethyl 2-formyl-3-(2-methyl-1,3-dioxolan-2-yl)propanoate is CCOC(=O)C(C=O)CC1(C)OCCO1.
What is the InChIKey of ethyl 2-formyl-3-(2-methyl-1,3-dioxolan-2-yl)propanoate?
The InChIKey is FBCSMZMGDZBJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-3-13-9(12)8(7-11)6-10(2)14-4-5-15-10/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 2-formyl-3-(2-methyl-1,3-dioxolan-2-yl)propanoate?
ethyl 2-formyl-3-(2-methyl-1,3-dioxolan-2-yl)propanoate has a molecular weight of 216.23 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-3-(2-methyl-1,3-dioxolan-2-yl)propanoate is sourced from PubChem (CID 87490507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).