1-[5-(1,3-dioxolan-2-yl)furan-2-yl]-2,2-dimethylpropan-1-one

C12H16O4 — CID 102517992

IUPAC1-[5-(1,3-dioxolan-2-yl)furan-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(C2OCCO2)o1
InChIInChI=1S/C12H16O4/c1-12(2,3)10(13)8-4-5-9(16-8)11-14-6-7-15-11/h4-5,11H,6-7H2,1-3H3
InChIKeyBLIKPUKZISPENB-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.55
Rot. Bonds2

About 1-[5-(1,3-dioxolan-2-yl)furan-2-yl]-2,2-dimethylpropan-1-one

1-[5-(1,3-dioxolan-2-yl)furan-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 102517992) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-[5-(1,3-dioxolan-2-yl)furan-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-(1,3-dioxolan-2-yl)furan-2-yl]-2,2-dimethylpropan-1-one
PubChem CID102517992
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name1-[5-(1,3-dioxolan-2-yl)furan-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(C2OCCO2)o1
InChIInChI=1S/C12H16O4/c1-12(2,3)10(13)8-4-5-9(16-8)11-14-6-7-15-11/h4-5,11H,6-7H2,1-3H3
InChIKeyBLIKPUKZISPENB-UHFFFAOYSA-N
XLogP2.55
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-dioxolan-2-yl)furan-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-(1,3-dioxolan-2-yl)furan-2-yl]-2,2-dimethylpropan-1-one (CID 102517992) is 1-[5-(1,3-dioxolan-2-yl)furan-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-(1,3-dioxolan-2-yl)furan-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-(1,3-dioxolan-2-yl)furan-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1ccc(C2OCCO2)o1.
What is the InChIKey of 1-[5-(1,3-dioxolan-2-yl)furan-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is BLIKPUKZISPENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-12(2,3)10(13)8-4-5-9(16-8)11-14-6-7-15-11/h4-5,11H,6-7H2,1-3H3.
What are the key properties of 1-[5-(1,3-dioxolan-2-yl)furan-2-yl]-2,2-dimethylpropan-1-one?
1-[5-(1,3-dioxolan-2-yl)furan-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 224.26 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-dioxolan-2-yl)furan-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 102517992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).