1-(4-methoxyphenoxy)butane-2,3-dione

C11H12O4 — CID 69127399

IUPAC1-(4-methoxyphenoxy)butane-2,3-dione
SMILESCOc1ccc(OCC(=O)C(C)=O)cc1
InChIInChI=1S/C11H12O4/c1-8(12)11(13)7-15-10-5-3-9(14-2)4-6-10/h3-6H,7H2,1-2H3
InChIKeyYEIPYMDBOAVCCG-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.23
Rot. Bonds5

About 1-(4-methoxyphenoxy)butane-2,3-dione

1-(4-methoxyphenoxy)butane-2,3-dione (PubChem CID 69127399) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 1-(4-methoxyphenoxy)butane-2,3-dione.

Molecular Properties

Compound Name1-(4-methoxyphenoxy)butane-2,3-dione
PubChem CID69127399
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name1-(4-methoxyphenoxy)butane-2,3-dione
SMILESCOc1ccc(OCC(=O)C(C)=O)cc1
InChIInChI=1S/C11H12O4/c1-8(12)11(13)7-15-10-5-3-9(14-2)4-6-10/h3-6H,7H2,1-2H3
InChIKeyYEIPYMDBOAVCCG-UHFFFAOYSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-methoxy-4-(3-methyl-2-methylidenebut-3-enoxy)benzene
CID 11117166
2-(4-methoxyphenoxy)-N-methylacetamide
CID 606867
(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
CID 63775060
1-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethanone
CID 169303341
(4-methoxyphenyl) 2-(4-hydroxyphenoxy)acetate
CID 167287233
1-N',9-N'-bis[2-(4-methoxyphenoxy)acetyl]nonanedihydrazide
CID 3303798
(4-methoxyphenoxy)methanol
CID 20580272
2-(4-methoxyphenoxy)-N-pentan-3-ylacetamide
CID 877838
N-(1,3-dihydroxypropan-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 65313044
1-[4-[4-(2-oxopropoxy)phenoxy]phenoxy]propan-2-one
CID 134691477
[2-(4-methoxyphenoxy)acetyl] hex-4-ynoate
CID 57169540
N-(2-hydroxypropyl)-2-(4-methoxyphenoxy)-N-methylacetamide
CID 62334405

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenoxy)butane-2,3-dione?
The IUPAC name of 1-(4-methoxyphenoxy)butane-2,3-dione (CID 69127399) is 1-(4-methoxyphenoxy)butane-2,3-dione.
What is the SMILES notation for 1-(4-methoxyphenoxy)butane-2,3-dione?
The canonical SMILES for 1-(4-methoxyphenoxy)butane-2,3-dione is COc1ccc(OCC(=O)C(C)=O)cc1.
What is the InChIKey of 1-(4-methoxyphenoxy)butane-2,3-dione?
The InChIKey is YEIPYMDBOAVCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-8(12)11(13)7-15-10-5-3-9(14-2)4-6-10/h3-6H,7H2,1-2H3.
What are the key properties of 1-(4-methoxyphenoxy)butane-2,3-dione?
1-(4-methoxyphenoxy)butane-2,3-dione has a molecular weight of 208.21 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenoxy)butane-2,3-dione is sourced from PubChem (CID 69127399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).