tert-butyl 2,2-dimethylbutanoate;2-dodecoxyethanol;2-methylbutanamide

C29H61NO5 — CID 157471650

IUPACtert-butyl 2,2-dimethylbutanoate;2-dodecoxyethanol;2-methylbutanamide
SMILESCCC(C)(C)C(=O)OC(C)(C)C.CCC(C)C(N)=O.CCCCCCCCCCCCOCCO
InChIInChI=1S/C14H30O2.C10H20O2.C5H11NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15;1-7-10(5,6)8(11)12-9(2,3)4;1-3-4(2)5(6)7/h15H,2-14H2,1H3;7H2,1-6H3;4H,3H2,1-2H3,(H2,6,7)
InChIKeyBVCKGTNUIGBWPA-UHFFFAOYSA-N
MW503.81 g/mol
LogP7.20
Rot. Bonds17

About tert-butyl 2,2-dimethylbutanoate;2-dodecoxyethanol;2-methylbutanamide

tert-butyl 2,2-dimethylbutanoate;2-dodecoxyethanol;2-methylbutanamide (PubChem CID 157471650) has the molecular formula C29H61NO5 and a molecular weight of 503.81 g/mol. Its IUPAC name is tert-butyl 2,2-dimethylbutanoate;2-dodecoxyethanol;2-methylbutanamide.

Molecular Properties

Compound Nametert-butyl 2,2-dimethylbutanoate;2-dodecoxyethanol;2-methylbutanamide
PubChem CID157471650
Molecular FormulaC29H61NO5
Molecular Weight503.81 g/mol
Exact Mass503.45
IUPAC Nametert-butyl 2,2-dimethylbutanoate;2-dodecoxyethanol;2-methylbutanamide
SMILESCCC(C)(C)C(=O)OC(C)(C)C.CCC(C)C(N)=O.CCCCCCCCCCCCOCCO
InChIInChI=1S/C14H30O2.C10H20O2.C5H11NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15;1-7-10(5,6)8(11)12-9(2,3)4;1-3-4(2)5(6)7/h15H,2-14H2,1H3;7H2,1-6H3;4H,3H2,1-2H3,(H2,6,7)
InChIKeyBVCKGTNUIGBWPA-UHFFFAOYSA-N
XLogP7.20
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.81
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 2,2-dimethylbutanoate
CID 59651442
2-tetradecoxyethanol
CID 16491
2-dodecoxyethanol
CID 24750
2-heptoxyethanol
CID 23889
2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate
CID 91120306
tert-butyl 2-(2-butoxyethoxy)propanoate
CID 66337185
pentyl 2,2-dimethylbutanoate
CID 59940538
2-[2-(2-hexadecoxyethoxy)ethoxy]ethanol
CID 4639427
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-heptadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 15607546
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139595918
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139594676
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;1-nonoxynonane
CID 22211981

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethylbutanoate;2-dodecoxyethanol;2-methylbutanamide?
The IUPAC name of tert-butyl 2,2-dimethylbutanoate;2-dodecoxyethanol;2-methylbutanamide (CID 157471650) is tert-butyl 2,2-dimethylbutanoate;2-dodecoxyethanol;2-methylbutanamide.
What is the SMILES notation for tert-butyl 2,2-dimethylbutanoate;2-dodecoxyethanol;2-methylbutanamide?
The canonical SMILES for tert-butyl 2,2-dimethylbutanoate;2-dodecoxyethanol;2-methylbutanamide is CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)C(N)=O.CCCCCCCCCCCCOCCO.
What is the InChIKey of tert-butyl 2,2-dimethylbutanoate;2-dodecoxyethanol;2-methylbutanamide?
The InChIKey is BVCKGTNUIGBWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2.C10H20O2.C5H11NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15;1-7-10(5,6)8(11)12-9(2,3)4;1-3-4(2)5(6)7/h15H,2-14H2,1H3;7H2,1-6H3;4H,3H2,1-2H3,(H2,6,7).
What are the key properties of tert-butyl 2,2-dimethylbutanoate;2-dodecoxyethanol;2-methylbutanamide?
tert-butyl 2,2-dimethylbutanoate;2-dodecoxyethanol;2-methylbutanamide has a molecular weight of 503.81 g/mol, XLogP of 7.20, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethylbutanoate;2-dodecoxyethanol;2-methylbutanamide is sourced from PubChem (CID 157471650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).