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

C24H40NNaO6 — CID 162245699

IUPACsodium;2,2-dimethylbutanoate;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)[O-].[Na+]
InChIInChI=1S/C18H29NO4.C6H12O2.Na/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);/q;;+1/p-1
InChIKeyZXHNFZNHGFZFFF-UHFFFAOYSA-M
MW461.58 g/mol
LogP0.41
Rot. Bonds11

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

sodium;2,2-dimethylbutanoate;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate (PubChem CID 162245699) has the molecular formula C24H40NNaO6 and a molecular weight of 461.58 g/mol. Its IUPAC name is sodium;2,2-dimethylbutanoate;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namesodium;2,2-dimethylbutanoate;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate
PubChem CID162245699
Molecular FormulaC24H40NNaO6
Molecular Weight461.58 g/mol
Exact Mass461.28
IUPAC Namesodium;2,2-dimethylbutanoate;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)[O-].[Na+]
InChIInChI=1S/C18H29NO4.C6H12O2.Na/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);/q;;+1/p-1
InChIKeyZXHNFZNHGFZFFF-UHFFFAOYSA-M
XLogP0.41
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 50.41
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 sodium;2,2-dimethylbutanoate;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate?
The IUPAC name of sodium;2,2-dimethylbutanoate;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate (CID 162245699) is sodium;2,2-dimethylbutanoate;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate.
What is the SMILES notation for sodium;2,2-dimethylbutanoate;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate?
The canonical SMILES for sodium;2,2-dimethylbutanoate;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium;2,2-dimethylbutanoate;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate?
The InChIKey is ZXHNFZNHGFZFFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H29NO4.C6H12O2.Na/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);/q;;+1/p-1.
What are the key properties of sodium;2,2-dimethylbutanoate;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate?
sodium;2,2-dimethylbutanoate;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate has a molecular weight of 461.58 g/mol, XLogP of 0.41, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,2-dimethylbutanoate;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate is sourced from PubChem (CID 162245699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).