3,5-ditert-butyl-3H-furan-2-one

C12H20O2 — CID 59168586

IUPAC3,5-ditert-butyl-3H-furan-2-one
SMILESCC(C)(C)C1C=C(OC1=O)C(C)(C)C
InChIInChI=1S/C12H20O2/c1-11(2,3)8-7-9(12(4,5)6)14-10(8)13/h7-8H,1-6H3
InChIKeyRTQFLFPAAPIMDQ-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.70
Rot. Bonds2

About 3,5-ditert-butyl-3H-furan-2-one

3,5-ditert-butyl-3H-furan-2-one (PubChem CID 59168586) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3,5-ditert-butyl-3H-furan-2-one.

Molecular Properties

Compound Name3,5-ditert-butyl-3H-furan-2-one
PubChem CID59168586
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3,5-ditert-butyl-3H-furan-2-one
SMILESCC(C)(C)C1C=C(OC1=O)C(C)(C)C
InChIInChI=1S/C12H20O2/c1-11(2,3)8-7-9(12(4,5)6)14-10(8)13/h7-8H,1-6H3
InChIKeyRTQFLFPAAPIMDQ-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity274

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5E)-3,4-dimethyl-5-pentylidene-oxolan-2-one
CID 9855656
4,4,6-Trimethyl-3,4-dihydro-pyran-2-one
CID 12417671
4-Ethenyl-4-methyl-5-propan-2-ylideneoxolan-2-one
CID 12529940
(5Z)-3,3-dimethyl-5-propylideneoxolan-2-one
CID 24864796
(3R,4E)-3-tert-butyl-4-(2,2-dimethylpropylidene)oxetan-2-one
CID 134893054
(3R)-3,5-dimethyl-3-prop-2-enylfuran-2-one
CID 135022640
5-(2,2-Dimethylpropyl)-3,3-dimethylfuran-2(3H)-one
CID 13333595
3,4,5-Trimethyl-3-(3-methylbut-2-en-2-yl)furan-2-one
CID 121001544
3-ethyl-5-methyl-3H-furan-2-one
CID 10606746
5-(2-methylpropyl)-3H-furan-2-one
CID 15563574
3-Ethyl-3,5-dimethylfuran-2-one
CID 58210492
4-methyl-5-(2-methylpropyl)-3H-furan-2-one
CID 58496929

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-3H-furan-2-one?
The IUPAC name of 3,5-ditert-butyl-3H-furan-2-one (CID 59168586) is 3,5-ditert-butyl-3H-furan-2-one.
What is the SMILES notation for 3,5-ditert-butyl-3H-furan-2-one?
The canonical SMILES for 3,5-ditert-butyl-3H-furan-2-one is CC(C)(C)C1C=C(OC1=O)C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-3H-furan-2-one?
The InChIKey is RTQFLFPAAPIMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-11(2,3)8-7-9(12(4,5)6)14-10(8)13/h7-8H,1-6H3.
What are the key properties of 3,5-ditert-butyl-3H-furan-2-one?
3,5-ditert-butyl-3H-furan-2-one has a molecular weight of 196.29 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-3H-furan-2-one is sourced from PubChem (CID 59168586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).