6-(2,2-dimethylbutyl)-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-4-one

C12H20O3 — CID 90694187

IUPAC6-(2,2-dimethylbutyl)-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-4-one
SMILESCCC(C)(C)CC1OC(=O)C2CCOC12
InChIInChI=1S/C12H20O3/c1-4-12(2,3)7-9-10-8(5-6-14-10)11(13)15-9/h8-10H,4-7H2,1-3H3
InChIKeyCTTAAIRYNHYPPL-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.14
Rot. Bonds3

About 6-(2,2-dimethylbutyl)-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-4-one

6-(2,2-dimethylbutyl)-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-4-one (PubChem CID 90694187) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 6-(2,2-dimethylbutyl)-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-4-one.

Molecular Properties

Compound Name6-(2,2-dimethylbutyl)-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-4-one
PubChem CID90694187
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name6-(2,2-dimethylbutyl)-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-4-one
SMILESCCC(C)(C)CC1OC(=O)C2CCOC12
InChIInChI=1S/C12H20O3/c1-4-12(2,3)7-9-10-8(5-6-14-10)11(13)15-9/h8-10H,4-7H2,1-3H3
InChIKeyCTTAAIRYNHYPPL-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylbutyl)-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-4-one?
The IUPAC name of 6-(2,2-dimethylbutyl)-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-4-one (CID 90694187) is 6-(2,2-dimethylbutyl)-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-4-one.
What is the SMILES notation for 6-(2,2-dimethylbutyl)-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-4-one?
The canonical SMILES for 6-(2,2-dimethylbutyl)-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-4-one is CCC(C)(C)CC1OC(=O)C2CCOC12.
What is the InChIKey of 6-(2,2-dimethylbutyl)-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-4-one?
The InChIKey is CTTAAIRYNHYPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-12(2,3)7-9-10-8(5-6-14-10)11(13)15-9/h8-10H,4-7H2,1-3H3.
What are the key properties of 6-(2,2-dimethylbutyl)-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-4-one?
6-(2,2-dimethylbutyl)-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-4-one has a molecular weight of 212.29 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylbutyl)-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-4-one is sourced from PubChem (CID 90694187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).