2-methylbutan-2-yloxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl carbonate

C14H21NO6 — CID 54025336

IUPAC2-methylbutan-2-yloxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl carbonate
SMILESCCC(C)(C)OOC(=O)OCCCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C14H21NO6/c1-5-14(3,4)21-20-13(18)19-8-6-7-15-11(16)9-10(2)12(15)17/h9H,5-8H2,1-4H3
InChIKeyLBTXLIFWABJYSO-UHFFFAOYSA-N
MW299.32 g/mol
LogP1.97
Rot. Bonds7

About 2-methylbutan-2-yloxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl carbonate

2-methylbutan-2-yloxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl carbonate (PubChem CID 54025336) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-methylbutan-2-yloxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl carbonate.

Molecular Properties

Compound Name2-methylbutan-2-yloxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl carbonate
PubChem CID54025336
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name2-methylbutan-2-yloxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl carbonate
SMILESCCC(C)(C)OOC(=O)OCCCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C14H21NO6/c1-5-14(3,4)21-20-13(18)19-8-6-7-15-11(16)9-10(2)12(15)17/h9H,5-8H2,1-4H3
InChIKeyLBTXLIFWABJYSO-UHFFFAOYSA-N
XLogP1.97
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yloxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl carbonate?
The IUPAC name of 2-methylbutan-2-yloxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl carbonate (CID 54025336) is 2-methylbutan-2-yloxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl carbonate.
What is the SMILES notation for 2-methylbutan-2-yloxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl carbonate?
The canonical SMILES for 2-methylbutan-2-yloxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl carbonate is CCC(C)(C)OOC(=O)OCCCN1C(=O)C=C(C)C1=O.
What is the InChIKey of 2-methylbutan-2-yloxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl carbonate?
The InChIKey is LBTXLIFWABJYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-5-14(3,4)21-20-13(18)19-8-6-7-15-11(16)9-10(2)12(15)17/h9H,5-8H2,1-4H3.
What are the key properties of 2-methylbutan-2-yloxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl carbonate?
2-methylbutan-2-yloxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl carbonate has a molecular weight of 299.32 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yloxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl carbonate is sourced from PubChem (CID 54025336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).