1-butan-2-ylpyrrolidin-2-one;bis(2,2-dimethylbutane);2-[2-[2-[2-(2,2-dimethylbutylperoxy)ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide

C55H114N2O12 — CID 159602752

IUPAC1-butan-2-ylpyrrolidin-2-one;bis(2,2-dimethylbutane);2-[2-[2-[2-(2,2-dimethylbutylperoxy)ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide
SMILESCCC(C)(C)C.CCC(C)(C)C.CCC(C)(C)C(=O)OCCO.CCC(C)(C)COOCCOCCOCCOCCOC(=O)C(C)(C)CC.CCC(C)C(=O)N(C)C.CCC(C)N1CCCC1=O
InChIInChI=1S/C20H40O7.C8H15NO.C8H16O3.C7H15NO.2C6H14/c1-7-19(3,4)17-27-26-16-14-24-12-10-22-9-11-23-13-15-25-18(21)20(5,6)8-2;1-3-7(2)9-6-4-5-8(9)10;1-4-8(2,3)7(10)11-6-5-9;1-5-6(2)7(9)8(3)4;2*1-5-6(2,3)4/h7-17H2,1-6H3;7H,3-6H2,1-2H3;9H,4-6H2,1-3H3;6H,5H2,1-4H3;2*5H2,1-4H3
InChIKeyMLRPROLKAKLUSQ-UHFFFAOYSA-N
MW995.52 g/mol
LogP11.77
Rot. Bonds26

About 1-butan-2-ylpyrrolidin-2-one;bis(2,2-dimethylbutane);2-[2-[2-[2-(2,2-dimethylbutylperoxy)ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide

1-butan-2-ylpyrrolidin-2-one;bis(2,2-dimethylbutane);2-[2-[2-[2-(2,2-dimethylbutylperoxy)ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide (PubChem CID 159602752) has the molecular formula C55H114N2O12 and a molecular weight of 995.52 g/mol. Its IUPAC name is 1-butan-2-ylpyrrolidin-2-one;bis(2,2-dimethylbutane);2-[2-[2-[2-(2,2-dimethylbutylperoxy)ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide.

Molecular Properties

Compound Name1-butan-2-ylpyrrolidin-2-one;bis(2,2-dimethylbutane);2-[2-[2-[2-(2,2-dimethylbutylperoxy)ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide
PubChem CID159602752
Molecular FormulaC55H114N2O12
Molecular Weight995.52 g/mol
Exact Mass994.84
IUPAC Name1-butan-2-ylpyrrolidin-2-one;bis(2,2-dimethylbutane);2-[2-[2-[2-(2,2-dimethylbutylperoxy)ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide
SMILESCCC(C)(C)C.CCC(C)(C)C.CCC(C)(C)C(=O)OCCO.CCC(C)(C)COOCCOCCOCCOCCOC(=O)C(C)(C)CC.CCC(C)C(=O)N(C)C.CCC(C)N1CCCC1=O
InChIInChI=1S/C20H40O7.C8H15NO.C8H16O3.C7H15NO.2C6H14/c1-7-19(3,4)17-27-26-16-14-24-12-10-22-9-11-23-13-15-25-18(21)20(5,6)8-2;1-3-7(2)9-6-4-5-8(9)10;1-4-8(2,3)7(10)11-6-5-9;1-5-6(2)7(9)8(3)4;2*1-5-6(2,3)4/h7-17H2,1-6H3;7H,3-6H2,1-2H3;9H,4-6H2,1-3H3;6H,5H2,1-4H3;2*5H2,1-4H3
InChIKeyMLRPROLKAKLUSQ-UHFFFAOYSA-N
XLogP11.77
TPSA159.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.52
LogP ≤ 511.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylpyrrolidin-2-one;bis(2,2-dimethylbutane);2-[2-[2-[2-(2,2-dimethylbutylperoxy)ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide?
The IUPAC name of 1-butan-2-ylpyrrolidin-2-one;bis(2,2-dimethylbutane);2-[2-[2-[2-(2,2-dimethylbutylperoxy)ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide (CID 159602752) is 1-butan-2-ylpyrrolidin-2-one;bis(2,2-dimethylbutane);2-[2-[2-[2-(2,2-dimethylbutylperoxy)ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide.
What is the SMILES notation for 1-butan-2-ylpyrrolidin-2-one;bis(2,2-dimethylbutane);2-[2-[2-[2-(2,2-dimethylbutylperoxy)ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide?
The canonical SMILES for 1-butan-2-ylpyrrolidin-2-one;bis(2,2-dimethylbutane);2-[2-[2-[2-(2,2-dimethylbutylperoxy)ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide is CCC(C)(C)C.CCC(C)(C)C.CCC(C)(C)C(=O)OCCO.CCC(C)(C)COOCCOCCOCCOCCOC(=O)C(C)(C)CC.CCC(C)C(=O)N(C)C.CCC(C)N1CCCC1=O.
What is the InChIKey of 1-butan-2-ylpyrrolidin-2-one;bis(2,2-dimethylbutane);2-[2-[2-[2-(2,2-dimethylbutylperoxy)ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide?
The InChIKey is MLRPROLKAKLUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O7.C8H15NO.C8H16O3.C7H15NO.2C6H14/c1-7-19(3,4)17-27-26-16-14-24-12-10-22-9-11-23-13-15-25-18(21)20(5,6)8-2;1-3-7(2)9-6-4-5-8(9)10;1-4-8(2,3)7(10)11-6-5-9;1-5-6(2)7(9)8(3)4;2*1-5-6(2,3)4/h7-17H2,1-6H3;7H,3-6H2,1-2H3;9H,4-6H2,1-3H3;6H,5H2,1-4H3;2*5H2,1-4H3.
What are the key properties of 1-butan-2-ylpyrrolidin-2-one;bis(2,2-dimethylbutane);2-[2-[2-[2-(2,2-dimethylbutylperoxy)ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide?
1-butan-2-ylpyrrolidin-2-one;bis(2,2-dimethylbutane);2-[2-[2-[2-(2,2-dimethylbutylperoxy)ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide has a molecular weight of 995.52 g/mol, XLogP of 11.77, 26 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylpyrrolidin-2-one;bis(2,2-dimethylbutane);2-[2-[2-[2-(2,2-dimethylbutylperoxy)ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide is sourced from PubChem (CID 159602752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).