3-hydroxy-1-(4-methylphenyl)propane-1,2-dione

C10H10O3 — CID 126455188

IUPAC3-hydroxy-1-(4-methylphenyl)propane-1,2-dione
SMILESCc1ccc(C(=O)C(=O)CO)cc1
InChIInChI=1S/C10H10O3/c1-7-2-4-8(5-3-7)10(13)9(12)6-11/h2-5,11H,6H2,1H3
InChIKeyHUXIFVCOAOROFW-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.74
Rot. Bonds3

About 3-hydroxy-1-(4-methylphenyl)propane-1,2-dione

3-hydroxy-1-(4-methylphenyl)propane-1,2-dione (PubChem CID 126455188) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 3-hydroxy-1-(4-methylphenyl)propane-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-1-(4-methylphenyl)propane-1,2-dione
PubChem CID126455188
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name3-hydroxy-1-(4-methylphenyl)propane-1,2-dione
SMILESCc1ccc(C(=O)C(=O)CO)cc1
InChIInChI=1S/C10H10O3/c1-7-2-4-8(5-3-7)10(13)9(12)6-11/h2-5,11H,6H2,1H3
InChIKeyHUXIFVCOAOROFW-UHFFFAOYSA-N
XLogP0.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

sodium 2-(4-methylphenyl)-2-oxoacetate
CID 23700954
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
CID 143151917
1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen
CID 144635959
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
mercury(2+);bis(4-methylbenzoate)
CID 22604467
azanium 4-methylbenzoate
CID 67114247
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478
CID 158355468
CID 158355468
4-methylbenzoyl chloride
CID 13405
alumane;4-methylbenzoic acid
CID 173230362
indigane;4-methylbenzoic acid
CID 173230327

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(4-methylphenyl)propane-1,2-dione?
The IUPAC name of 3-hydroxy-1-(4-methylphenyl)propane-1,2-dione (CID 126455188) is 3-hydroxy-1-(4-methylphenyl)propane-1,2-dione.
What is the SMILES notation for 3-hydroxy-1-(4-methylphenyl)propane-1,2-dione?
The canonical SMILES for 3-hydroxy-1-(4-methylphenyl)propane-1,2-dione is Cc1ccc(C(=O)C(=O)CO)cc1.
What is the InChIKey of 3-hydroxy-1-(4-methylphenyl)propane-1,2-dione?
The InChIKey is HUXIFVCOAOROFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-7-2-4-8(5-3-7)10(13)9(12)6-11/h2-5,11H,6H2,1H3.
What are the key properties of 3-hydroxy-1-(4-methylphenyl)propane-1,2-dione?
3-hydroxy-1-(4-methylphenyl)propane-1,2-dione has a molecular weight of 178.19 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(4-methylphenyl)propane-1,2-dione is sourced from PubChem (CID 126455188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).