1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione

C14H18O3 — CID 94262228

IUPAC1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione
SMILESCCC(=O)CC(=O)c1cc(C)c(OC)cc1C
InChIInChI=1S/C14H18O3/c1-5-11(15)8-13(16)12-6-10(3)14(17-4)7-9(12)2/h6-7H,5,8H2,1-4H3
InChIKeyHYAUBIGKGFMHHX-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.86
Rot. Bonds5

About 1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione

1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione (PubChem CID 94262228) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione.

Molecular Properties

Compound Name1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione
PubChem CID94262228
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione
SMILESCCC(=O)CC(=O)c1cc(C)c(OC)cc1C
InChIInChI=1S/C14H18O3/c1-5-11(15)8-13(16)12-6-10(3)14(17-4)7-9(12)2/h6-7H,5,8H2,1-4H3
InChIKeyHYAUBIGKGFMHHX-UHFFFAOYSA-N
XLogP2.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione
CID 98579550
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157
2-(2-hydroxyethylamino)-1-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 98015033
3-ethoxy-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
CID 105127255
1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione
CID 116919445
4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
CID 113370093
1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone
CID 116589496
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043
2-[[2-(4-methoxy-2,5-dimethylphenyl)-2-oxoethyl]amino]propanoic acid
CID 112513634
4-methoxy-2,5-dimethyl-N-propan-2-ylbenzamide
CID 110761568
methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate
CID 116843208
1-(4-methoxy-2,5-dimethylphenyl)-2-propylpentan-1-one
CID 115797809

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione?
The IUPAC name of 1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione (CID 94262228) is 1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione.
What is the SMILES notation for 1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione?
The canonical SMILES for 1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione is CCC(=O)CC(=O)c1cc(C)c(OC)cc1C.
What is the InChIKey of 1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione?
The InChIKey is HYAUBIGKGFMHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-5-11(15)8-13(16)12-6-10(3)14(17-4)7-9(12)2/h6-7H,5,8H2,1-4H3.
What are the key properties of 1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione?
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione has a molecular weight of 234.29 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione is sourced from PubChem (CID 94262228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).