3-butyl-5,5-dimethylfuran-2-one

C10H16O2 — CID 10535113

IUPAC3-butyl-5,5-dimethylfuran-2-one
SMILESCCCCC1=CC(C)(C)OC1=O
InChIInChI=1S/C10H16O2/c1-4-5-6-8-7-10(2,3)12-9(8)11/h7H,4-6H2,1-3H3
InChIKeyQYPVOMRNHCVOGZ-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.44
Rot. Bonds3

About 3-butyl-5,5-dimethylfuran-2-one

3-butyl-5,5-dimethylfuran-2-one (PubChem CID 10535113) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-butyl-5,5-dimethylfuran-2-one.

Molecular Properties

Compound Name3-butyl-5,5-dimethylfuran-2-one
PubChem CID10535113
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-butyl-5,5-dimethylfuran-2-one
SMILESCCCCC1=CC(C)(C)OC1=O
InChIInChI=1S/C10H16O2/c1-4-5-6-8-7-10(2,3)12-9(8)11/h7H,4-6H2,1-3H3
InChIKeyQYPVOMRNHCVOGZ-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl cyclopent-1-ene-1-carboxylate
CID 549129
Vatikjqhkghwik-uhfffaoysa-
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Manshurolide
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(E/Z)-2-Propyl-2-pentenoic Acid Methyl Ester
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3-butyl-2(5H)-furanone
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5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
(5Z)-5-(bromomethylidene)-3-butylfuran-2-one
CID 24831300
3-Hexylfuran-2,5-dione
CID 15882442
Neo-aristolactone
CID 5315198
(5S,S)-5-methyl-3-(2-methylbutyl)furan-2(5H)-one
CID 16090237
4-Methyl-3-(3-oxo-L-butyl)-2-penten-4-olide
CID 86168062
3-Butyl-5-methylidenefuran-2-one
CID 12914774

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,5-dimethylfuran-2-one?
The IUPAC name of 3-butyl-5,5-dimethylfuran-2-one (CID 10535113) is 3-butyl-5,5-dimethylfuran-2-one.
What is the SMILES notation for 3-butyl-5,5-dimethylfuran-2-one?
The canonical SMILES for 3-butyl-5,5-dimethylfuran-2-one is CCCCC1=CC(C)(C)OC1=O.
What is the InChIKey of 3-butyl-5,5-dimethylfuran-2-one?
The InChIKey is QYPVOMRNHCVOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-5-6-8-7-10(2,3)12-9(8)11/h7H,4-6H2,1-3H3.
What are the key properties of 3-butyl-5,5-dimethylfuran-2-one?
3-butyl-5,5-dimethylfuran-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,5-dimethylfuran-2-one is sourced from PubChem (CID 10535113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).