4,4-diethoxy-1-(5-methylthiophen-2-yl)butane-1,3-dione

C13H18O4S — CID 62111836

IUPAC4,4-diethoxy-1-(5-methylthiophen-2-yl)butane-1,3-dione
SMILESCCOC(OCC)C(=O)CC(=O)c1ccc(C)s1
InChIInChI=1S/C13H18O4S/c1-4-16-13(17-5-2)11(15)8-10(14)12-7-6-9(3)18-12/h6-7,13H,4-5,8H2,1-3H3
InChIKeyBJZVHJOSAWNZDY-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.60
Rot. Bonds8

About 4,4-diethoxy-1-(5-methylthiophen-2-yl)butane-1,3-dione

4,4-diethoxy-1-(5-methylthiophen-2-yl)butane-1,3-dione (PubChem CID 62111836) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4,4-diethoxy-1-(5-methylthiophen-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name4,4-diethoxy-1-(5-methylthiophen-2-yl)butane-1,3-dione
PubChem CID62111836
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name4,4-diethoxy-1-(5-methylthiophen-2-yl)butane-1,3-dione
SMILESCCOC(OCC)C(=O)CC(=O)c1ccc(C)s1
InChIInChI=1S/C13H18O4S/c1-4-16-13(17-5-2)11(15)8-10(14)12-7-6-9(3)18-12/h6-7,13H,4-5,8H2,1-3H3
InChIKeyBJZVHJOSAWNZDY-UHFFFAOYSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-1-(5-methylthiophen-2-yl)butan-1-one
CID 116707467
ethyl N-[(5-methylthiophene-2-carbonyl)amino]carbamate
CID 30948448
3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one
CID 115480651
1-(5-methylthiophen-2-yl)octane-1,3-dione
CID 43138829
4-amino-1-(5-methylthiophen-2-yl)pentan-1-one
CID 116571604
4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one
CID 114974581
2-(3-ethoxycyclobutyl)-1-(5-methylthiophen-2-yl)ethanone
CID 103162359
5-methyl-N-(3-oxopentan-2-yl)thiophene-2-carboxamide
CID 64997383
2-[1-methoxypropan-2-yl(methyl)amino]-1-(5-methylthiophen-2-yl)ethanone
CID 61451983
4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one
CID 11819730
ethyl (Z)-2-methyl-3-(5-methylthiophen-2-yl)but-2-enoate
CID 104503462
3-(2,2-difluoroethoxy)-1-(5-methylthiophen-2-yl)propan-1-one
CID 103147023

Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxy-1-(5-methylthiophen-2-yl)butane-1,3-dione?
The IUPAC name of 4,4-diethoxy-1-(5-methylthiophen-2-yl)butane-1,3-dione (CID 62111836) is 4,4-diethoxy-1-(5-methylthiophen-2-yl)butane-1,3-dione.
What is the SMILES notation for 4,4-diethoxy-1-(5-methylthiophen-2-yl)butane-1,3-dione?
The canonical SMILES for 4,4-diethoxy-1-(5-methylthiophen-2-yl)butane-1,3-dione is CCOC(OCC)C(=O)CC(=O)c1ccc(C)s1.
What is the InChIKey of 4,4-diethoxy-1-(5-methylthiophen-2-yl)butane-1,3-dione?
The InChIKey is BJZVHJOSAWNZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-4-16-13(17-5-2)11(15)8-10(14)12-7-6-9(3)18-12/h6-7,13H,4-5,8H2,1-3H3.
What are the key properties of 4,4-diethoxy-1-(5-methylthiophen-2-yl)butane-1,3-dione?
4,4-diethoxy-1-(5-methylthiophen-2-yl)butane-1,3-dione has a molecular weight of 270.35 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-1-(5-methylthiophen-2-yl)butane-1,3-dione is sourced from PubChem (CID 62111836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).