3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethoxycarbonylprop-2-enoic acid

C11H16O6 — CID 69037236

IUPAC3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethoxycarbonylprop-2-enoic acid
SMILESCCOC(=O)C(=CC1COC(C)(C)O1)C(=O)O
InChIInChI=1S/C11H16O6/c1-4-15-10(14)8(9(12)13)5-7-6-16-11(2,3)17-7/h5,7H,4,6H2,1-3H3,(H,12,13)
InChIKeyIBJCHNOBVPEQPR-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.71
Rot. Bonds4

About 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethoxycarbonylprop-2-enoic acid

3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethoxycarbonylprop-2-enoic acid (PubChem CID 69037236) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethoxycarbonylprop-2-enoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethoxycarbonylprop-2-enoic acid
PubChem CID69037236
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethoxycarbonylprop-2-enoic acid
SMILESCCOC(=O)C(=CC1COC(C)(C)O1)C(=O)O
InChIInChI=1S/C11H16O6/c1-4-15-10(14)8(9(12)13)5-7-6-16-11(2,3)17-7/h5,7H,4,6H2,1-3H3,(H,12,13)
InChIKeyIBJCHNOBVPEQPR-UHFFFAOYSA-N
XLogP0.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethoxycarbonylprop-2-enoic acid?
The IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethoxycarbonylprop-2-enoic acid (CID 69037236) is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethoxycarbonylprop-2-enoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethoxycarbonylprop-2-enoic acid?
The canonical SMILES for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethoxycarbonylprop-2-enoic acid is CCOC(=O)C(=CC1COC(C)(C)O1)C(=O)O.
What is the InChIKey of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethoxycarbonylprop-2-enoic acid?
The InChIKey is IBJCHNOBVPEQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-15-10(14)8(9(12)13)5-7-6-16-11(2,3)17-7/h5,7H,4,6H2,1-3H3,(H,12,13).
What are the key properties of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethoxycarbonylprop-2-enoic acid?
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethoxycarbonylprop-2-enoic acid has a molecular weight of 244.24 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethoxycarbonylprop-2-enoic acid is sourced from PubChem (CID 69037236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).