methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate

C13H12O6 — CID 4736883

IUPACmethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H12O6/c1-17-13(16)10(15)7-9(14)8-2-3-11-12(6-8)19-5-4-18-11/h2-3,6H,4-5,7H2,1H3
InChIKeyYFHDIUJBCCTRSM-UHFFFAOYSA-N
MW264.23 g/mol
LogP0.77
Rot. Bonds4

About methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate

methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate (PubChem CID 4736883) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
PubChem CID4736883
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Namemethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H12O6/c1-17-13(16)10(15)7-9(14)8-2-3-11-12(6-8)19-5-4-18-11/h2-3,6H,4-5,7H2,1H3
InChIKeyYFHDIUJBCCTRSM-UHFFFAOYSA-N
XLogP0.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide
CID 82116531
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 82101698
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,4-dimethylpentane-1,3-dione
CID 28896519
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one
CID 62791958
methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate
CID 95767085
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate?
The IUPAC name of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate (CID 4736883) is methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate?
The InChIKey is YFHDIUJBCCTRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6/c1-17-13(16)10(15)7-9(14)8-2-3-11-12(6-8)19-5-4-18-11/h2-3,6H,4-5,7H2,1H3.
What are the key properties of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate?
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate has a molecular weight of 264.23 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 4736883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).