dioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate

C24H36O8 — CID 144516052

IUPACdioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate
SMILESCCCCCCCCOC(=O)C1C(=O)OC2=C1OC(=O)C2C(=O)OCCCCCCCC
InChIInChI=1S/C24H36O8/c1-3-5-7-9-11-13-15-29-21(25)17-19-20(32-23(17)27)18(24(28)31-19)22(26)30-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyBZKSRAPENYKYNI-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.35
Rot. Bonds16

About dioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate

dioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate (PubChem CID 144516052) has the molecular formula C24H36O8 and a molecular weight of 452.54 g/mol. Its IUPAC name is dioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate.

Molecular Properties

Compound Namedioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate
PubChem CID144516052
Molecular FormulaC24H36O8
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Namedioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate
SMILESCCCCCCCCOC(=O)C1C(=O)OC2=C1OC(=O)C2C(=O)OCCCCCCCC
InChIInChI=1S/C24H36O8/c1-3-5-7-9-11-13-15-29-21(25)17-19-20(32-23(17)27)18(24(28)31-19)22(26)30-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyBZKSRAPENYKYNI-UHFFFAOYSA-N
XLogP4.35
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

hexyl oxirane-2-carboxylate
CID 57150348
hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate
CID 102357004
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
docosyl (2S)-4-oxoazetidine-2-carboxylate
CID 100921678
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
4-O-[8-(4-undecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyoctyl] 3-O-undecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310677
4-O-[15-(4-dodecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentadecyl] 3-O-dodecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310748
4-O-[4-(4-nonoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl] 3-O-nonyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310635
heptyl octyl carbonate
CID 21498015
hexyl undecyl carbonate
CID 87299622

Frequently Asked Questions

What is the IUPAC name of dioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate?
The IUPAC name of dioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate (CID 144516052) is dioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate.
What is the SMILES notation for dioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate?
The canonical SMILES for dioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate is CCCCCCCCOC(=O)C1C(=O)OC2=C1OC(=O)C2C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate?
The InChIKey is BZKSRAPENYKYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O8/c1-3-5-7-9-11-13-15-29-21(25)17-19-20(32-23(17)27)18(24(28)31-19)22(26)30-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of dioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate?
dioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate has a molecular weight of 452.54 g/mol, XLogP of 4.35, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate is sourced from PubChem (CID 144516052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).