2-butan-2-yloxycarbonyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoic acid

C13H20O6 — CID 69288362

IUPAC2-butan-2-yloxycarbonyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoic acid
SMILESCCC(C)OC(=O)C(=CC1COC(C)(C)O1)C(=O)O
InChIInChI=1S/C13H20O6/c1-5-8(2)18-12(16)10(11(14)15)6-9-7-17-13(3,4)19-9/h6,8-9H,5,7H2,1-4H3,(H,14,15)
InChIKeySNDATDDKNWKVNV-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.49
Rot. Bonds5

About 2-butan-2-yloxycarbonyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoic acid

2-butan-2-yloxycarbonyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoic acid (PubChem CID 69288362) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoic acid
PubChem CID69288362
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name2-butan-2-yloxycarbonyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoic acid
SMILESCCC(C)OC(=O)C(=CC1COC(C)(C)O1)C(=O)O
InChIInChI=1S/C13H20O6/c1-5-8(2)18-12(16)10(11(14)15)6-9-7-17-13(3,4)19-9/h6,8-9H,5,7H2,1-4H3,(H,14,15)
InChIKeySNDATDDKNWKVNV-UHFFFAOYSA-N
XLogP1.49
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.49
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 2-butan-2-yloxycarbonyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoic acid (CID 69288362) is 2-butan-2-yloxycarbonyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoic acid is CCC(C)OC(=O)C(=CC1COC(C)(C)O1)C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoic acid?
The InChIKey is SNDATDDKNWKVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-5-8(2)18-12(16)10(11(14)15)6-9-7-17-13(3,4)19-9/h6,8-9H,5,7H2,1-4H3,(H,14,15).
What are the key properties of 2-butan-2-yloxycarbonyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoic acid?
2-butan-2-yloxycarbonyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoic acid is sourced from PubChem (CID 69288362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).