1-(4-hydroxy-6-oxopyran-2-yl)pentane-2,4-dione

C10H10O5 — CID 131860326

IUPAC1-(4-hydroxy-6-oxopyran-2-yl)pentane-2,4-dione
SMILESCC(=O)CC(=O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C10H10O5/c1-6(11)2-7(12)3-9-4-8(13)5-10(14)15-9/h4-5,13H,2-3H2,1H3
InChIKeyASEYYXCDIJFBOF-UHFFFAOYSA-N
MW210.18 g/mol
LogP0.44
Rot. Bonds4

About 1-(4-hydroxy-6-oxopyran-2-yl)pentane-2,4-dione

1-(4-hydroxy-6-oxopyran-2-yl)pentane-2,4-dione (PubChem CID 131860326) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 1-(4-hydroxy-6-oxopyran-2-yl)pentane-2,4-dione.

Molecular Properties

Compound Name1-(4-hydroxy-6-oxopyran-2-yl)pentane-2,4-dione
PubChem CID131860326
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name1-(4-hydroxy-6-oxopyran-2-yl)pentane-2,4-dione
SMILESCC(=O)CC(=O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C10H10O5/c1-6(11)2-7(12)3-9-4-8(13)5-10(14)15-9/h4-5,13H,2-3H2,1H3
InChIKeyASEYYXCDIJFBOF-UHFFFAOYSA-N
XLogP0.44
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-6-pentylpyran-2-one
CID 54686804
6-[[2-(2,4-dihydroxy-6-methylbenzoyl)-3,5-dihydroxyphenyl]methyl]-4-hydroxypyran-2-one
CID 54715766
4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]pyran-2-one
CID 71424203
6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one
CID 102304306
1-thiophen-2-ylpentane-2,4-dione
CID 154402079
methyl N-(4-hydroxy-6-oxopyran-2-yl)carbamate
CID 54686136
benzene-1,4-diol;pentane-2,4-dione
CID 66906799
4-hydroxy-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enyl]pyran-2-one
CID 54747684
2,7-dihydroxy-5-[(4-hydroxy-6-oxopyran-2-yl)methyl]-2-methyl-3H-chromen-4-one
CID 54715200
7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one
CID 10824421
5-(fluoromethyl)-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one
CID 102520719
1-(2,5-dimethylphenyl)pentane-2,4-dione
CID 82076929

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-6-oxopyran-2-yl)pentane-2,4-dione?
The IUPAC name of 1-(4-hydroxy-6-oxopyran-2-yl)pentane-2,4-dione (CID 131860326) is 1-(4-hydroxy-6-oxopyran-2-yl)pentane-2,4-dione.
What is the SMILES notation for 1-(4-hydroxy-6-oxopyran-2-yl)pentane-2,4-dione?
The canonical SMILES for 1-(4-hydroxy-6-oxopyran-2-yl)pentane-2,4-dione is CC(=O)CC(=O)Cc1cc(O)cc(=O)o1.
What is the InChIKey of 1-(4-hydroxy-6-oxopyran-2-yl)pentane-2,4-dione?
The InChIKey is ASEYYXCDIJFBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-6(11)2-7(12)3-9-4-8(13)5-10(14)15-9/h4-5,13H,2-3H2,1H3.
What are the key properties of 1-(4-hydroxy-6-oxopyran-2-yl)pentane-2,4-dione?
1-(4-hydroxy-6-oxopyran-2-yl)pentane-2,4-dione has a molecular weight of 210.18 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-6-oxopyran-2-yl)pentane-2,4-dione is sourced from PubChem (CID 131860326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).