methyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate

C13H18O6 — CID 70621568

IUPACmethyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate
SMILESCCCCC1OC(=O)C2C1OC(=O)C2(C)C(=O)OC
InChIInChI=1S/C13H18O6/c1-4-5-6-7-9-8(10(14)18-7)13(2,11(15)17-3)12(16)19-9/h7-9H,4-6H2,1-3H3
InChIKeyHHHXTMAQUKZOGU-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.82
Rot. Bonds4

About methyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate

methyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate (PubChem CID 70621568) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate
PubChem CID70621568
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namemethyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate
SMILESCCCCC1OC(=O)C2C1OC(=O)C2(C)C(=O)OC
InChIInChI=1S/C13H18O6/c1-4-5-6-7-9-8(10(14)18-7)13(2,11(15)17-3)12(16)19-9/h7-9H,4-6H2,1-3H3
InChIKeyHHHXTMAQUKZOGU-UHFFFAOYSA-N
XLogP0.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate?
The IUPAC name of methyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate (CID 70621568) is methyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate.
What is the SMILES notation for methyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate?
The canonical SMILES for methyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate is CCCCC1OC(=O)C2C1OC(=O)C2(C)C(=O)OC.
What is the InChIKey of methyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate?
The InChIKey is HHHXTMAQUKZOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-4-5-6-7-9-8(10(14)18-7)13(2,11(15)17-3)12(16)19-9/h7-9H,4-6H2,1-3H3.
What are the key properties of methyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate?
methyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate has a molecular weight of 270.28 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate is sourced from PubChem (CID 70621568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).