dimethyl 3-butoxy-4-oxopyran-2,5-dicarboxylate

C13H16O7 — CID 87411894

IUPACdimethyl 3-butoxy-4-oxopyran-2,5-dicarboxylate
SMILESCCCCOc1c(C(=O)OC)occ(C(=O)OC)c1=O
InChIInChI=1S/C13H16O7/c1-4-5-6-19-10-9(14)8(12(15)17-2)7-20-11(10)13(16)18-3/h7H,4-6H2,1-3H3
InChIKeyRWYHZUWZPXKBBY-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.39
Rot. Bonds6

About dimethyl 3-butoxy-4-oxopyran-2,5-dicarboxylate

dimethyl 3-butoxy-4-oxopyran-2,5-dicarboxylate (PubChem CID 87411894) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is dimethyl 3-butoxy-4-oxopyran-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-butoxy-4-oxopyran-2,5-dicarboxylate
PubChem CID87411894
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Namedimethyl 3-butoxy-4-oxopyran-2,5-dicarboxylate
SMILESCCCCOc1c(C(=O)OC)occ(C(=O)OC)c1=O
InChIInChI=1S/C13H16O7/c1-4-5-6-19-10-9(14)8(12(15)17-2)7-20-11(10)13(16)18-3/h7H,4-6H2,1-3H3
InChIKeyRWYHZUWZPXKBBY-UHFFFAOYSA-N
XLogP1.39
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Butopyronoxyl
CID 10760
Ethyl 2-methyl-4-oxo-4,5-dihydrofuran-3-carboxylate
CID 12293452
(4-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate
CID 14545000
5-[(Z)-1-carboxylatobut-1-enoxy]-6-oxocyclohexa-1,3-diene-1-carboxylate
CID 72200492
2,5-Cyclohexadiene-1,4-dione, 2-((acetyloxy)methyl)-3,5-dimethoxy-
CID 148389
ethyl (5Z)-5-[(E)-but-2-enylidene]-2-methyl-4-oxofuran-3-carboxylate
CID 5950836
Diethyl 6-methoxy-7-oxocyclohepta-1,3,5-triene-1,3-dicarboxylate
CID 15642657
[5-(2-Acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate
CID 102131821
Methyl 5-methoxy-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 102183623
2,5-Diethyl 4-oxo-4H-pyran-2,5-dicarboxylate
CID 73212109
Methyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 11265596
Methyl 2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 13016052

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-butoxy-4-oxopyran-2,5-dicarboxylate?
The IUPAC name of dimethyl 3-butoxy-4-oxopyran-2,5-dicarboxylate (CID 87411894) is dimethyl 3-butoxy-4-oxopyran-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-butoxy-4-oxopyran-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3-butoxy-4-oxopyran-2,5-dicarboxylate is CCCCOc1c(C(=O)OC)occ(C(=O)OC)c1=O.
What is the InChIKey of dimethyl 3-butoxy-4-oxopyran-2,5-dicarboxylate?
The InChIKey is RWYHZUWZPXKBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-4-5-6-19-10-9(14)8(12(15)17-2)7-20-11(10)13(16)18-3/h7H,4-6H2,1-3H3.
What are the key properties of dimethyl 3-butoxy-4-oxopyran-2,5-dicarboxylate?
dimethyl 3-butoxy-4-oxopyran-2,5-dicarboxylate has a molecular weight of 284.26 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-butoxy-4-oxopyran-2,5-dicarboxylate is sourced from PubChem (CID 87411894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).