(4-butanoyloxy-2,5-dioxofuran-3-yl) butanoate

C12H14O7 — CID 8600

IUPAC(4-butanoyloxy-2,5-dioxofuran-3-yl) butanoate
SMILESCCCC(=O)OC1=C(OC(=O)CCC)C(=O)OC1=O
InChIInChI=1S/C12H14O7/c1-3-5-7(13)17-9-10(12(16)19-11(9)15)18-8(14)6-4-2/h3-6H2,1-2H3
InChIKeySMFDSCCTAOVFIJ-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.97
Rot. Bonds6

About (4-butanoyloxy-2,5-dioxofuran-3-yl) butanoate

(4-butanoyloxy-2,5-dioxofuran-3-yl) butanoate (PubChem CID 8600) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is (4-butanoyloxy-2,5-dioxofuran-3-yl) butanoate.

Molecular Properties

Compound Name(4-butanoyloxy-2,5-dioxofuran-3-yl) butanoate
PubChem CID8600
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name(4-butanoyloxy-2,5-dioxofuran-3-yl) butanoate
SMILESCCCC(=O)OC1=C(OC(=O)CCC)C(=O)OC1=O
InChIInChI=1S/C12H14O7/c1-3-5-7(13)17-9-10(12(16)19-11(9)15)18-8(14)6-4-2/h3-6H2,1-2H3
InChIKeySMFDSCCTAOVFIJ-UHFFFAOYSA-N
XLogP0.97
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Maleic anhydride, dihydroxy-, diacetate
CID 8597
Maleic anhydride, dihydroxy-, dipropionate
CID 22096
Fumaric acid, dihydroxy-, dimethyl ester, diacetate
CID 3032293
Dimethyl diacetoxyfumarate
CID 13100501
dimethyl (Z)-2-butanoyloxybut-2-enedioate
CID 102468962
Dimethyl 2,3-diacetoxyfumarate
CID 8545
3,4-dimethoxy-2H-furan-5-one
CID 10844503
Methyl 2,2,5-trimethyl-1,3-dioxole-4-carboxylate
CID 52921387
(E)-3,4-diethoxy-4-oxobut-2-en-2-olate
CID 54690084
[4-(2-Methylprop-2-enoyloxy)-2,5-dioxofuran-3-yl] 2-methylprop-2-enoate
CID 57589387
methyl (E)-2,3-diacetyloxybut-2-enoate
CID 58101084
Dimethyl 2-acetyloxy-3-methylbut-2-enedioate
CID 59392907

Frequently Asked Questions

What is the IUPAC name of (4-butanoyloxy-2,5-dioxofuran-3-yl) butanoate?
The IUPAC name of (4-butanoyloxy-2,5-dioxofuran-3-yl) butanoate (CID 8600) is (4-butanoyloxy-2,5-dioxofuran-3-yl) butanoate.
What is the SMILES notation for (4-butanoyloxy-2,5-dioxofuran-3-yl) butanoate?
The canonical SMILES for (4-butanoyloxy-2,5-dioxofuran-3-yl) butanoate is CCCC(=O)OC1=C(OC(=O)CCC)C(=O)OC1=O.
What is the InChIKey of (4-butanoyloxy-2,5-dioxofuran-3-yl) butanoate?
The InChIKey is SMFDSCCTAOVFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c1-3-5-7(13)17-9-10(12(16)19-11(9)15)18-8(14)6-4-2/h3-6H2,1-2H3.
What are the key properties of (4-butanoyloxy-2,5-dioxofuran-3-yl) butanoate?
(4-butanoyloxy-2,5-dioxofuran-3-yl) butanoate has a molecular weight of 270.24 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butanoyloxy-2,5-dioxofuran-3-yl) butanoate is sourced from PubChem (CID 8600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).