1-(4-hydroxy-3,5-dimethoxyphenyl)pentane-1,2-dione

C13H16O5 — CID 134612547

IUPAC1-(4-hydroxy-3,5-dimethoxyphenyl)pentane-1,2-dione
SMILESCCCC(=O)C(=O)c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C13H16O5/c1-4-5-9(14)12(15)8-6-10(17-2)13(16)11(7-8)18-3/h6-7,16H,4-5H2,1-3H3
InChIKeyUBFPAILWUOKBPU-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.96
Rot. Bonds6

About 1-(4-hydroxy-3,5-dimethoxyphenyl)pentane-1,2-dione

1-(4-hydroxy-3,5-dimethoxyphenyl)pentane-1,2-dione (PubChem CID 134612547) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(4-hydroxy-3,5-dimethoxyphenyl)pentane-1,2-dione.

Molecular Properties

Compound Name1-(4-hydroxy-3,5-dimethoxyphenyl)pentane-1,2-dione
PubChem CID134612547
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name1-(4-hydroxy-3,5-dimethoxyphenyl)pentane-1,2-dione
SMILESCCCC(=O)C(=O)c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C13H16O5/c1-4-5-9(14)12(15)8-6-10(17-2)13(16)11(7-8)18-3/h6-7,16H,4-5H2,1-3H3
InChIKeyUBFPAILWUOKBPU-UHFFFAOYSA-N
XLogP1.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
2,2,2-trifluoro-1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone
CID 83950774
3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid
CID 163051387
2-oxobutanoyl 3,4,5-trimethoxybenzoate
CID 88749228
4-butoxy-3,5-dimethoxybenzamide
CID 3027029
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
propyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate
CID 25012932
3-ethoxy-4-hydroxy-5-methoxybenzaldehyde
CID 58629750
2-ethoxy-6-methoxy-4-methylphenol
CID 125485812

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3,5-dimethoxyphenyl)pentane-1,2-dione?
The IUPAC name of 1-(4-hydroxy-3,5-dimethoxyphenyl)pentane-1,2-dione (CID 134612547) is 1-(4-hydroxy-3,5-dimethoxyphenyl)pentane-1,2-dione.
What is the SMILES notation for 1-(4-hydroxy-3,5-dimethoxyphenyl)pentane-1,2-dione?
The canonical SMILES for 1-(4-hydroxy-3,5-dimethoxyphenyl)pentane-1,2-dione is CCCC(=O)C(=O)c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 1-(4-hydroxy-3,5-dimethoxyphenyl)pentane-1,2-dione?
The InChIKey is UBFPAILWUOKBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-5-9(14)12(15)8-6-10(17-2)13(16)11(7-8)18-3/h6-7,16H,4-5H2,1-3H3.
What are the key properties of 1-(4-hydroxy-3,5-dimethoxyphenyl)pentane-1,2-dione?
1-(4-hydroxy-3,5-dimethoxyphenyl)pentane-1,2-dione has a molecular weight of 252.27 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3,5-dimethoxyphenyl)pentane-1,2-dione is sourced from PubChem (CID 134612547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).