[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

C17H26O6 — CID 88564534

IUPAC[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCC1=C(CCC(=O)OC(C)(C)CCOC(C)(C)C)C(=O)OC1=O
InChIInChI=1S/C17H26O6/c1-11-12(15(20)22-14(11)19)7-8-13(18)23-17(5,6)9-10-21-16(2,3)4/h7-10H2,1-6H3
InChIKeyNIPQOCGCISKFCQ-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.69
Rot. Bonds7

About [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (PubChem CID 88564534) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.

Molecular Properties

Compound Name[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
PubChem CID88564534
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCC1=C(CCC(=O)OC(C)(C)CCOC(C)(C)C)C(=O)OC1=O
InChIInChI=1S/C17H26O6/c1-11-12(15(20)22-14(11)19)7-8-13(18)23-17(5,6)9-10-21-16(2,3)4/h7-10H2,1-6H3
InChIKeyNIPQOCGCISKFCQ-UHFFFAOYSA-N
XLogP2.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The IUPAC name of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (CID 88564534) is [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.
What is the SMILES notation for [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The canonical SMILES for [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is CC1=C(CCC(=O)OC(C)(C)CCOC(C)(C)C)C(=O)OC1=O.
What is the InChIKey of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The InChIKey is NIPQOCGCISKFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6/c1-11-12(15(20)22-14(11)19)7-8-13(18)23-17(5,6)9-10-21-16(2,3)4/h7-10H2,1-6H3.
What are the key properties of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate has a molecular weight of 326.39 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is sourced from PubChem (CID 88564534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).