1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione

C14H18O3 — CID 94686162

IUPAC1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione
SMILESCCOc1cc(C)c(C(=O)C(=O)CC)cc1C
InChIInChI=1S/C14H18O3/c1-5-12(15)14(16)11-7-10(4)13(17-6-2)8-9(11)3/h7-8H,5-6H2,1-4H3
InChIKeyGSMHKLVKNVKCIN-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.86
Rot. Bonds5

About 1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione

1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione (PubChem CID 94686162) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione.

Molecular Properties

Compound Name1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione
PubChem CID94686162
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione
SMILESCCOc1cc(C)c(C(=O)C(=O)CC)cc1C
InChIInChI=1S/C14H18O3/c1-5-12(15)14(16)11-7-10(4)13(17-6-2)8-9(11)3/h7-8H,5-6H2,1-4H3
InChIKeyGSMHKLVKNVKCIN-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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxy-2,5-dimethylphenyl)-N-methyl-2-oxoacetamide
CID 82116584
ethyl 4-ethoxy-2,5-dimethylbenzoate
CID 82552309
2-(4-ethoxy-2,5-dimethylphenyl)-2-oxo-N-propylacetamide
CID 94275424
2-amino-1-(4-ethoxy-2,5-dimethylphenyl)ethanone
CID 82048712
1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone
CID 82128115
1-(2-ethoxy-4,5-dimethylphenyl)propan-1-one
CID 82053867
(4-ethoxy-2,5-dimethylphenyl)-phenylmethanone
CID 82628812
ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552278
(Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid
CID 82122325
4-ethoxy-N-(2-hydroxyethyl)-2,5-dimethylbenzamide
CID 96661430
(4-ethoxy-2,5-dimethylphenyl)-piperidin-1-ylmethanone
CID 110761639
2-(2,5-diethoxy-4-methylphenyl)acetic acid
CID 4286018

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione?
The IUPAC name of 1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione (CID 94686162) is 1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione.
What is the SMILES notation for 1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione?
The canonical SMILES for 1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione is CCOc1cc(C)c(C(=O)C(=O)CC)cc1C.
What is the InChIKey of 1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione?
The InChIKey is GSMHKLVKNVKCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-5-12(15)14(16)11-7-10(4)13(17-6-2)8-9(11)3/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione?
1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-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-ethoxy-2,5-dimethylphenyl)butane-1,2-dione is sourced from PubChem (CID 94686162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).