6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate

C25H43NO6 — CID 162026569

IUPAC6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H29NO4.C7H14O2/c1-6-18(4,5)17(22)23-12-10-8-7-9-11-19-15(20)13(2)14(3)16(19)21;1-5-7(2,3)6(8)9-4/h6-12H2,1-5H3;5H2,1-4H3
InChIKeyYVLKEFSLAKSIFD-UHFFFAOYSA-N
MW453.62 g/mol
LogP4.83
Rot. Bonds11

About 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate

6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate (PubChem CID 162026569) has the molecular formula C25H43NO6 and a molecular weight of 453.62 g/mol. Its IUPAC name is 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
PubChem CID162026569
Molecular FormulaC25H43NO6
Molecular Weight453.62 g/mol
Exact Mass453.31
IUPAC Name6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H29NO4.C7H14O2/c1-6-18(4,5)17(22)23-12-10-8-7-9-11-19-15(20)13(2)14(3)16(19)21;1-5-7(2,3)6(8)9-4/h6-12H2,1-5H3;5H2,1-4H3
InChIKeyYVLKEFSLAKSIFD-UHFFFAOYSA-N
XLogP4.83
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?
The IUPAC name of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate (CID 162026569) is 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate.
What is the SMILES notation for 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?
The canonical SMILES for 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?
The InChIKey is YVLKEFSLAKSIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4.C7H14O2/c1-6-18(4,5)17(22)23-12-10-8-7-9-11-19-15(20)13(2)14(3)16(19)21;1-5-7(2,3)6(8)9-4/h6-12H2,1-5H3;5H2,1-4H3.
What are the key properties of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?
6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate has a molecular weight of 453.62 g/mol, XLogP of 4.83, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 162026569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).