(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate

C14H20O5 — CID 90164719

IUPAC(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C14H20O5/c1-4-14(2,3)13(17)18-8-5-6-9-10(7-8)12(16)19-11(9)15/h8-10H,4-7H2,1-3H3
InChIKeyZLKPYZKNFWUXHX-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.83
Rot. Bonds3

About (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate

(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate (PubChem CID 90164719) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate
PubChem CID90164719
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C14H20O5/c1-4-14(2,3)13(17)18-8-5-6-9-10(7-8)12(16)19-11(9)15/h8-10H,4-7H2,1-3H3
InChIKeyZLKPYZKNFWUXHX-UHFFFAOYSA-N
XLogP1.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate?
The IUPAC name of (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate (CID 90164719) is (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCC2C(=O)OC(=O)C2C1.
What is the InChIKey of (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate?
The InChIKey is ZLKPYZKNFWUXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-4-14(2,3)13(17)18-8-5-6-9-10(7-8)12(16)19-11(9)15/h8-10H,4-7H2,1-3H3.
What are the key properties of (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate?
(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate has a molecular weight of 268.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 90164719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).