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

C24H41NO6 — CID 161334520

IUPAC2,2-dimethylbutanoic acid;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H29NO4.C6H12O2/c1-6-18(4,5)17(22)23-12-10-8-7-9-11-19-15(20)13(2)14(3)16(19)21;1-4-6(2,3)5(7)8/h6-12H2,1-5H3;4H2,1-3H3,(H,7,8)
InChIKeyVLVUAXLVRYFGSK-UHFFFAOYSA-N
MW439.59 g/mol
LogP4.74
Rot. Bonds11

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

2,2-dimethylbutanoic acid;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate (PubChem CID 161334520) has the molecular formula C24H41NO6 and a molecular weight of 439.59 g/mol. Its IUPAC name is 2,2-dimethylbutanoic acid;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2,2-dimethylbutanoic acid;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate
PubChem CID161334520
Molecular FormulaC24H41NO6
Molecular Weight439.59 g/mol
Exact Mass439.29
IUPAC Name2,2-dimethylbutanoic acid;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H29NO4.C6H12O2/c1-6-18(4,5)17(22)23-12-10-8-7-9-11-19-15(20)13(2)14(3)16(19)21;1-4-6(2,3)5(7)8/h6-12H2,1-5H3;4H2,1-3H3,(H,7,8)
InChIKeyVLVUAXLVRYFGSK-UHFFFAOYSA-N
XLogP4.74
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-dimethylbutanoic acid;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 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 2,2-dimethylbutanoic acid;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate?
The IUPAC name of 2,2-dimethylbutanoic acid;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate (CID 161334520) is 2,2-dimethylbutanoic acid;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2,2-dimethylbutanoic acid;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate?
The canonical SMILES for 2,2-dimethylbutanoic acid;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2,2-dimethylbutanoic acid;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate?
The InChIKey is VLVUAXLVRYFGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4.C6H12O2/c1-6-18(4,5)17(22)23-12-10-8-7-9-11-19-15(20)13(2)14(3)16(19)21;1-4-6(2,3)5(7)8/h6-12H2,1-5H3;4H2,1-3H3,(H,7,8).
What are the key properties of 2,2-dimethylbutanoic acid;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate?
2,2-dimethylbutanoic acid;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate has a molecular weight of 439.59 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutanoic acid;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate is sourced from PubChem (CID 161334520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).