3,5,5-trimethyl-N-(2-methylpropyl)-6-[2-[3,3,5-trimethyl-5-(3-methylbut-3-enoylamino)hexoxy]ethoxy]hexanamide

C29H56N2O4 — CID 170009845

IUPAC3,5,5-trimethyl-N-(2-methylpropyl)-6-[2-[3,3,5-trimethyl-5-(3-methylbut-3-enoylamino)hexoxy]ethoxy]hexanamide
SMILESC=C(C)CC(=O)NC(C)(C)CC(C)(C)CCOCCOCC(C)(C)CC(C)CC(=O)NCC(C)C
InChIInChI=1S/C29H56N2O4/c1-22(2)16-26(33)31-29(10,11)20-27(6,7)12-13-34-14-15-35-21-28(8,9)18-24(5)17-25(32)30-19-23(3)4/h23-24H,1,12-21H2,2-11H3,(H,30,32)(H,31,33)
InChIKeyKAHYUIKRWZIYLT-UHFFFAOYSA-N
MW496.78 g/mol
LogP5.90
Rot. Bonds19

About 3,5,5-trimethyl-N-(2-methylpropyl)-6-[2-[3,3,5-trimethyl-5-(3-methylbut-3-enoylamino)hexoxy]ethoxy]hexanamide

3,5,5-trimethyl-N-(2-methylpropyl)-6-[2-[3,3,5-trimethyl-5-(3-methylbut-3-enoylamino)hexoxy]ethoxy]hexanamide (PubChem CID 170009845) has the molecular formula C29H56N2O4 and a molecular weight of 496.78 g/mol. Its IUPAC name is 3,5,5-trimethyl-N-(2-methylpropyl)-6-[2-[3,3,5-trimethyl-5-(3-methylbut-3-enoylamino)hexoxy]ethoxy]hexanamide.

Molecular Properties

Compound Name3,5,5-trimethyl-N-(2-methylpropyl)-6-[2-[3,3,5-trimethyl-5-(3-methylbut-3-enoylamino)hexoxy]ethoxy]hexanamide
PubChem CID170009845
Molecular FormulaC29H56N2O4
Molecular Weight496.78 g/mol
Exact Mass496.42
IUPAC Name3,5,5-trimethyl-N-(2-methylpropyl)-6-[2-[3,3,5-trimethyl-5-(3-methylbut-3-enoylamino)hexoxy]ethoxy]hexanamide
SMILESC=C(C)CC(=O)NC(C)(C)CC(C)(C)CCOCCOCC(C)(C)CC(C)CC(=O)NCC(C)C
InChIInChI=1S/C29H56N2O4/c1-22(2)16-26(33)31-29(10,11)20-27(6,7)12-13-34-14-15-35-21-28(8,9)18-24(5)17-25(32)30-19-23(3)4/h23-24H,1,12-21H2,2-11H3,(H,30,32)(H,31,33)
InChIKeyKAHYUIKRWZIYLT-UHFFFAOYSA-N
XLogP5.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.78
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(2,2-dimethylpentoxy)propan-2-yloxy]-2,4,4-trimethylpentan-2-yl]-3,5,5-trimethyl-7-oxooctanamide
CID 170058659
N-[2,2-dimethyl-3-[3-(2-methylpropylamino)-3-oxopropoxy]propyl]-3-[2-(propan-2-ylamino)ethoxy]propanamide
CID 170124015
N-(2-methylpropyl)-3-[2-(3-oxobutoxy)ethoxy]propanamide
CID 156820477
1-[2-(3,3-dimethylbutoxy)ethyl]-3-(2-methylpropyl)urea
CID 164775026
3-methyl-N-[2-[2-[2-[2-(3-methylbutanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 166662987
ethane;2-[2-[2-(methylamino)ethoxy]ethoxy]-N-(2-methylpropyl)acetamide
CID 153390370
N-[5-[2-[2-[2,2-dimethyl-3-[methyl(propanoyl)amino]propoxy]ethoxy]ethoxy]-2,4-dimethylpentan-2-yl]-3-methylbutanamide
CID 130332896
dimethyl-[2-[2-[3-(2-methylpropylamino)-3-oxopropoxy]ethoxy]ethyl]azanium
CID 170612923
N-tert-butyl-2,3-dimethylidene-N'-(2-methylpropyl)butanediamide
CID 90878864
N-(4-hydroxy-2-methylbutan-2-yl)-3,5,5-trimethylhexanamide
CID 115968914
3-methyl-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 17381763
N-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylhexanamide
CID 43500958

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-N-(2-methylpropyl)-6-[2-[3,3,5-trimethyl-5-(3-methylbut-3-enoylamino)hexoxy]ethoxy]hexanamide?
The IUPAC name of 3,5,5-trimethyl-N-(2-methylpropyl)-6-[2-[3,3,5-trimethyl-5-(3-methylbut-3-enoylamino)hexoxy]ethoxy]hexanamide (CID 170009845) is 3,5,5-trimethyl-N-(2-methylpropyl)-6-[2-[3,3,5-trimethyl-5-(3-methylbut-3-enoylamino)hexoxy]ethoxy]hexanamide.
What is the SMILES notation for 3,5,5-trimethyl-N-(2-methylpropyl)-6-[2-[3,3,5-trimethyl-5-(3-methylbut-3-enoylamino)hexoxy]ethoxy]hexanamide?
The canonical SMILES for 3,5,5-trimethyl-N-(2-methylpropyl)-6-[2-[3,3,5-trimethyl-5-(3-methylbut-3-enoylamino)hexoxy]ethoxy]hexanamide is C=C(C)CC(=O)NC(C)(C)CC(C)(C)CCOCCOCC(C)(C)CC(C)CC(=O)NCC(C)C.
What is the InChIKey of 3,5,5-trimethyl-N-(2-methylpropyl)-6-[2-[3,3,5-trimethyl-5-(3-methylbut-3-enoylamino)hexoxy]ethoxy]hexanamide?
The InChIKey is KAHYUIKRWZIYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56N2O4/c1-22(2)16-26(33)31-29(10,11)20-27(6,7)12-13-34-14-15-35-21-28(8,9)18-24(5)17-25(32)30-19-23(3)4/h23-24H,1,12-21H2,2-11H3,(H,30,32)(H,31,33).
What are the key properties of 3,5,5-trimethyl-N-(2-methylpropyl)-6-[2-[3,3,5-trimethyl-5-(3-methylbut-3-enoylamino)hexoxy]ethoxy]hexanamide?
3,5,5-trimethyl-N-(2-methylpropyl)-6-[2-[3,3,5-trimethyl-5-(3-methylbut-3-enoylamino)hexoxy]ethoxy]hexanamide has a molecular weight of 496.78 g/mol, XLogP of 5.90, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-N-(2-methylpropyl)-6-[2-[3,3,5-trimethyl-5-(3-methylbut-3-enoylamino)hexoxy]ethoxy]hexanamide is sourced from PubChem (CID 170009845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).