4-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)-2,5-dimethylfuran-3-one

C12H14O4 — CID 139707455

IUPAC4-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)-2,5-dimethylfuran-3-one
SMILESCC1=C(O)C(=O)C(C)(C2(O)C=CC=CC2)O1
InChIInChI=1S/C12H14O4/c1-8-9(13)10(14)11(2,16-8)12(15)6-4-3-5-7-12/h3-6,13,15H,7H2,1-2H3
InChIKeyJDDCVGDXVQSUDL-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.38
Rot. Bonds1

About 4-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)-2,5-dimethylfuran-3-one

4-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)-2,5-dimethylfuran-3-one (PubChem CID 139707455) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)-2,5-dimethylfuran-3-one.

Molecular Properties

Compound Name4-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)-2,5-dimethylfuran-3-one
PubChem CID139707455
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)-2,5-dimethylfuran-3-one
SMILESCC1=C(O)C(=O)C(C)(C2(O)C=CC=CC2)O1
InChIInChI=1S/C12H14O4/c1-8-9(13)10(14)11(2,16-8)12(15)6-4-3-5-7-12/h3-6,13,15H,7H2,1-2H3
InChIKeyJDDCVGDXVQSUDL-UHFFFAOYSA-N
XLogP1.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)-2,5-dimethylfuran-3-one?
The IUPAC name of 4-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)-2,5-dimethylfuran-3-one (CID 139707455) is 4-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)-2,5-dimethylfuran-3-one.
What is the SMILES notation for 4-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)-2,5-dimethylfuran-3-one?
The canonical SMILES for 4-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)-2,5-dimethylfuran-3-one is CC1=C(O)C(=O)C(C)(C2(O)C=CC=CC2)O1.
What is the InChIKey of 4-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)-2,5-dimethylfuran-3-one?
The InChIKey is JDDCVGDXVQSUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8-9(13)10(14)11(2,16-8)12(15)6-4-3-5-7-12/h3-6,13,15H,7H2,1-2H3.
What are the key properties of 4-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)-2,5-dimethylfuran-3-one?
4-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)-2,5-dimethylfuran-3-one has a molecular weight of 222.24 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)-2,5-dimethylfuran-3-one is sourced from PubChem (CID 139707455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).