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

C27H47NO7 — CID 158881673

IUPAC6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)OCCOC
InChIInChI=1S/C18H29NO4.C9H18O3/c1-6-18(4,5)17(22)23-12-10-8-7-9-11-19-15(20)13(2)14(3)16(19)21;1-5-9(2,3)8(10)12-7-6-11-4/h6-12H2,1-5H3;5-7H2,1-4H3
InChIKeyJDCHTNLTOIBUIT-UHFFFAOYSA-N
MW497.67 g/mol
LogP4.84
Rot. Bonds14

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

6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate (PubChem CID 158881673) has the molecular formula C27H47NO7 and a molecular weight of 497.67 g/mol. Its IUPAC name is 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate
PubChem CID158881673
Molecular FormulaC27H47NO7
Molecular Weight497.67 g/mol
Exact Mass497.34
IUPAC Name6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)OCCOC
InChIInChI=1S/C18H29NO4.C9H18O3/c1-6-18(4,5)17(22)23-12-10-8-7-9-11-19-15(20)13(2)14(3)16(19)21;1-5-9(2,3)8(10)12-7-6-11-4/h6-12H2,1-5H3;5-7H2,1-4H3
InChIKeyJDCHTNLTOIBUIT-UHFFFAOYSA-N
XLogP4.84
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate?
The IUPAC name of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate (CID 158881673) is 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)OCCOC.
What is the InChIKey of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate?
The InChIKey is JDCHTNLTOIBUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4.C9H18O3/c1-6-18(4,5)17(22)23-12-10-8-7-9-11-19-15(20)13(2)14(3)16(19)21;1-5-9(2,3)8(10)12-7-6-11-4/h6-12H2,1-5H3;5-7H2,1-4H3.
What are the key properties of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate?
6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate has a molecular weight of 497.67 g/mol, XLogP of 4.84, 14 rotatable bonds, 0 hydrogen bond donors, and 7 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;2-methoxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158881673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).