methyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide

C25H49NO7 — CID 161196446

IUPACmethyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide
SMILESC=CCOOCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC.CCC(C)C(=O)N(C)C
InChIInChI=1S/C11H20O4.C7H15NO.C7H14O2/c1-5-7-14-15-9-8-13-10(12)11(3,4)6-2;1-5-6(2)7(9)8(3)4;1-5-7(2,3)6(8)9-4/h5H,1,6-9H2,2-4H3;6H,5H2,1-4H3;5H2,1-4H3
InChIKeyUUKFBBFRPUASOF-UHFFFAOYSA-N
MW475.67 g/mol
LogP4.82
Rot. Bonds12

About methyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide

methyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide (PubChem CID 161196446) has the molecular formula C25H49NO7 and a molecular weight of 475.67 g/mol. Its IUPAC name is methyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide.

Molecular Properties

Compound Namemethyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide
PubChem CID161196446
Molecular FormulaC25H49NO7
Molecular Weight475.67 g/mol
Exact Mass475.35
IUPAC Namemethyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide
SMILESC=CCOOCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC.CCC(C)C(=O)N(C)C
InChIInChI=1S/C11H20O4.C7H15NO.C7H14O2/c1-5-7-14-15-9-8-13-10(12)11(3,4)6-2;1-5-6(2)7(9)8(3)4;1-5-7(2,3)6(8)9-4/h5H,1,6-9H2,2-4H3;6H,5H2,1-4H3;5H2,1-4H3
InChIKeyUUKFBBFRPUASOF-UHFFFAOYSA-N
XLogP4.82
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.67
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide with MolForge

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Related Compounds

(dimethylamino)methyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide
CID 91398430
2-but-3-enylperoxyethyl 2,2-dimethylbutanoate
CID 58716051
butyl 2-methylbutanoate;2-(2-methoxyethoxy)ethyl 2,2-dimethylbutanoate;bis(octyl 2,2-dimethylbutanoate);bis(propyl 2,2-dimethylbutanoate);propyl 2-methylbutanoate;pentakis(N,N,2-trimethylbutanamide)
CID 158422927
N-butan-2-ylacetamide;2-prop-2-enoxyethyl 2,2-dimethylbutanoate
CID 123591285
(dimethylamino)methyl 2,2-dimethylbutanoate;(dimethylamino)methyl 2-methylbutanoate;N,N,2,2-tetramethylbutanamide;N,N,2-trimethylbutanamide
CID 91448089
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
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
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
2-ethenoxyethyl 2,2-dimethylbutanoate
CID 21026949
2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate
CID 20815860
methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene
CID 159582066
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate
CID 22090165

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide?
The IUPAC name of methyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide (CID 161196446) is methyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide.
What is the SMILES notation for methyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide?
The canonical SMILES for methyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide is C=CCOOCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC.CCC(C)C(=O)N(C)C.
What is the InChIKey of methyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide?
The InChIKey is UUKFBBFRPUASOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4.C7H15NO.C7H14O2/c1-5-7-14-15-9-8-13-10(12)11(3,4)6-2;1-5-6(2)7(9)8(3)4;1-5-7(2,3)6(8)9-4/h5H,1,6-9H2,2-4H3;6H,5H2,1-4H3;5H2,1-4H3.
What are the key properties of methyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide?
methyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide has a molecular weight of 475.67 g/mol, XLogP of 4.82, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide is sourced from PubChem (CID 161196446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).