3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-furan-5-one

C9H12O4 — CID 13112795

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-furan-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)OC1
InChIInChI=1S/C9H12O4/c1-9(2,3)7(11)5-4-13-8(12)6(5)10/h10H,4H2,1-3H3
InChIKeyYCTRPDFEUBRSDN-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.97
Rot. Bonds1

About 3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-furan-5-one

3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-furan-5-one (PubChem CID 13112795) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-furan-5-one
PubChem CID13112795
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-furan-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)OC1
InChIInChI=1S/C9H12O4/c1-9(2,3)7(11)5-4-13-8(12)6(5)10/h10H,4H2,1-3H3
InChIKeyYCTRPDFEUBRSDN-UHFFFAOYSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Hydroxy-4-(3-methylbut-2-enoyl)furan-2(5H)-one
CID 330474
Vagqebrhurwykk-uhfffaoysa-
CID 10932141
3-Hydroxy-4-(2-methylpropanoyl)-5-propan-2-ylidenefuran-2-one
CID 21605570
(5Z)-5-ethylidene-3-hydroxy-4-(2-methylpropanoyl)furan-2-one
CID 21605571
ethyl (Z)-2-hydroxy-3-methyl-4-oxohex-2-enoate
CID 72218292
(Z)-ethyl 2-hydroxy-2-(4-oxo-2H-pyran-3(4H,5H,6H)-ylidene)acetate
CID 131732554
3-tert-butyl-4-hydroxy-2H-furan-5-one
CID 10329502
Ethyl (2Z)-2-hydroxy-3-methyl-4-oxohex-2-enoate
CID 15969247
(5Z)-4-(2,2-dimethylpropanoyl)-5-ethylidene-3-hydroxyfuran-2-one
CID 21605572
4-acetyl-3-hydroxy-2-(2-methylpropyl)-2H-furan-5-one
CID 69134348
ethyl 4-hydroxy-5-oxo-2-propan-2-yl-2H-furan-3-carboxylate
CID 83821414
4-(2,2-dimethylpropanoyl)-3-methoxy-2H-furan-5-one
CID 85801550

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-furan-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-furan-5-one (CID 13112795) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-furan-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-furan-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-furan-5-one is CC(C)(C)C(=O)C1=C(O)C(=O)OC1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-furan-5-one?
The InChIKey is YCTRPDFEUBRSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-9(2,3)7(11)5-4-13-8(12)6(5)10/h10H,4H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-furan-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-furan-5-one has a molecular weight of 184.19 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-furan-5-one is sourced from PubChem (CID 13112795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).