3-(3-methoxy-3-methylpentoxy)-3-methyl-N-(2,4,4-trimethylhexan-3-yl)-N-(3,5,5-trimethylhexan-3-yl)butanamide

C30H61NO3 — CID 142339857

IUPAC3-(3-methoxy-3-methylpentoxy)-3-methyl-N-(2,4,4-trimethylhexan-3-yl)-N-(3,5,5-trimethylhexan-3-yl)butanamide
SMILESCCC(C)(CCOC(C)(C)CC(=O)N(C(C(C)C)C(C)(C)CC)C(C)(CC)CC(C)(C)C)OC
InChIInChI=1S/C30H61NO3/c1-16-27(9,10)25(23(4)5)31(29(13,17-2)22-26(6,7)8)24(32)21-28(11,12)34-20-19-30(14,18-3)33-15/h23,25H,16-22H2,1-15H3
InChIKeyWUEZQYLVWBWYAY-UHFFFAOYSA-N
MW483.82 g/mol
LogP8.27
Rot. Bonds15

About 3-(3-methoxy-3-methylpentoxy)-3-methyl-N-(2,4,4-trimethylhexan-3-yl)-N-(3,5,5-trimethylhexan-3-yl)butanamide

3-(3-methoxy-3-methylpentoxy)-3-methyl-N-(2,4,4-trimethylhexan-3-yl)-N-(3,5,5-trimethylhexan-3-yl)butanamide (PubChem CID 142339857) has the molecular formula C30H61NO3 and a molecular weight of 483.82 g/mol. Its IUPAC name is 3-(3-methoxy-3-methylpentoxy)-3-methyl-N-(2,4,4-trimethylhexan-3-yl)-N-(3,5,5-trimethylhexan-3-yl)butanamide.

Molecular Properties

Compound Name3-(3-methoxy-3-methylpentoxy)-3-methyl-N-(2,4,4-trimethylhexan-3-yl)-N-(3,5,5-trimethylhexan-3-yl)butanamide
PubChem CID142339857
Molecular FormulaC30H61NO3
Molecular Weight483.82 g/mol
Exact Mass483.47
IUPAC Name3-(3-methoxy-3-methylpentoxy)-3-methyl-N-(2,4,4-trimethylhexan-3-yl)-N-(3,5,5-trimethylhexan-3-yl)butanamide
SMILESCCC(C)(CCOC(C)(C)CC(=O)N(C(C(C)C)C(C)(C)CC)C(C)(CC)CC(C)(C)C)OC
InChIInChI=1S/C30H61NO3/c1-16-27(9,10)25(23(4)5)31(29(13,17-2)22-26(6,7)8)24(32)21-28(11,12)34-20-19-30(14,18-3)33-15/h23,25H,16-22H2,1-15H3
InChIKeyWUEZQYLVWBWYAY-UHFFFAOYSA-N
XLogP8.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.82
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-methylpentoxy)-3-methyl-N-(2,4,4-trimethylhexan-3-yl)-N-(3,5,5-trimethylhexan-3-yl)butanamide?
The IUPAC name of 3-(3-methoxy-3-methylpentoxy)-3-methyl-N-(2,4,4-trimethylhexan-3-yl)-N-(3,5,5-trimethylhexan-3-yl)butanamide (CID 142339857) is 3-(3-methoxy-3-methylpentoxy)-3-methyl-N-(2,4,4-trimethylhexan-3-yl)-N-(3,5,5-trimethylhexan-3-yl)butanamide.
What is the SMILES notation for 3-(3-methoxy-3-methylpentoxy)-3-methyl-N-(2,4,4-trimethylhexan-3-yl)-N-(3,5,5-trimethylhexan-3-yl)butanamide?
The canonical SMILES for 3-(3-methoxy-3-methylpentoxy)-3-methyl-N-(2,4,4-trimethylhexan-3-yl)-N-(3,5,5-trimethylhexan-3-yl)butanamide is CCC(C)(CCOC(C)(C)CC(=O)N(C(C(C)C)C(C)(C)CC)C(C)(CC)CC(C)(C)C)OC.
What is the InChIKey of 3-(3-methoxy-3-methylpentoxy)-3-methyl-N-(2,4,4-trimethylhexan-3-yl)-N-(3,5,5-trimethylhexan-3-yl)butanamide?
The InChIKey is WUEZQYLVWBWYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61NO3/c1-16-27(9,10)25(23(4)5)31(29(13,17-2)22-26(6,7)8)24(32)21-28(11,12)34-20-19-30(14,18-3)33-15/h23,25H,16-22H2,1-15H3.
What are the key properties of 3-(3-methoxy-3-methylpentoxy)-3-methyl-N-(2,4,4-trimethylhexan-3-yl)-N-(3,5,5-trimethylhexan-3-yl)butanamide?
3-(3-methoxy-3-methylpentoxy)-3-methyl-N-(2,4,4-trimethylhexan-3-yl)-N-(3,5,5-trimethylhexan-3-yl)butanamide has a molecular weight of 483.82 g/mol, XLogP of 8.27, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-methylpentoxy)-3-methyl-N-(2,4,4-trimethylhexan-3-yl)-N-(3,5,5-trimethylhexan-3-yl)butanamide is sourced from PubChem (CID 142339857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).