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

C14H18O3 — CID 94686157

IUPAC1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
SMILESCOc1cc(C)c(C(=O)CCC(C)=O)cc1C
InChIInChI=1S/C14H18O3/c1-9-8-14(17-4)10(2)7-12(9)13(16)6-5-11(3)15/h7-8H,5-6H2,1-4H3
InChIKeyYTGTXXYUQZWLAQ-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.86
Rot. Bonds5

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

1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione (PubChem CID 94686157) 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-1,4-dione.

Molecular Properties

Compound Name1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
PubChem CID94686157
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
SMILESCOc1cc(C)c(C(=O)CCC(C)=O)cc1C
InChIInChI=1S/C14H18O3/c1-9-8-14(17-4)10(2)7-12(9)13(16)6-5-11(3)15/h7-8H,5-6H2,1-4H3
InChIKeyYTGTXXYUQZWLAQ-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

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Related Compounds

4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
CID 113370093
3-ethoxy-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
CID 105127255
1-(2-methoxy-5-methylphenyl)pentane-1,4-dione
CID 94682943
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione
CID 98579550
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173
1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione
CID 116919445
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione
CID 94262228
3-cyclohexyl-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
CID 115797651
1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one
CID 98015233
2-(2-hydroxyethylamino)-1-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 98015033
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione?
The IUPAC name of 1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione (CID 94686157) is 1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione.
What is the SMILES notation for 1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione?
The canonical SMILES for 1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione is COc1cc(C)c(C(=O)CCC(C)=O)cc1C.
What is the InChIKey of 1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione?
The InChIKey is YTGTXXYUQZWLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-9-8-14(17-4)10(2)7-12(9)13(16)6-5-11(3)15/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione?
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-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-1,4-dione is sourced from PubChem (CID 94686157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).