1-[3-methyl-3-(3,3,4-trimethylhexoxy)butyl]-4-(2,4,4,5-tetramethylheptan-2-yl)triazole

C27H53N3O — CID 163685204

IUPAC1-[3-methyl-3-(3,3,4-trimethylhexoxy)butyl]-4-(2,4,4,5-tetramethylheptan-2-yl)triazole
SMILESCCC(C)C(C)(C)CCOC(C)(C)CCn1cc(C(C)(C)CC(C)(C)C(C)CC)nn1
InChIInChI=1S/C27H53N3O/c1-13-21(3)24(5,6)16-18-31-27(11,12)15-17-30-19-23(28-29-30)26(9,10)20-25(7,8)22(4)14-2/h19,21-22H,13-18,20H2,1-12H3
InChIKeyJOGWHVUOGPWSBI-UHFFFAOYSA-N
MW435.74 g/mol
LogP7.67
Rot. Bonds14

About 1-[3-methyl-3-(3,3,4-trimethylhexoxy)butyl]-4-(2,4,4,5-tetramethylheptan-2-yl)triazole

1-[3-methyl-3-(3,3,4-trimethylhexoxy)butyl]-4-(2,4,4,5-tetramethylheptan-2-yl)triazole (PubChem CID 163685204) has the molecular formula C27H53N3O and a molecular weight of 435.74 g/mol. Its IUPAC name is 1-[3-methyl-3-(3,3,4-trimethylhexoxy)butyl]-4-(2,4,4,5-tetramethylheptan-2-yl)triazole.

Molecular Properties

Compound Name1-[3-methyl-3-(3,3,4-trimethylhexoxy)butyl]-4-(2,4,4,5-tetramethylheptan-2-yl)triazole
PubChem CID163685204
Molecular FormulaC27H53N3O
Molecular Weight435.74 g/mol
Exact Mass435.42
IUPAC Name1-[3-methyl-3-(3,3,4-trimethylhexoxy)butyl]-4-(2,4,4,5-tetramethylheptan-2-yl)triazole
SMILESCCC(C)C(C)(C)CCOC(C)(C)CCn1cc(C(C)(C)CC(C)(C)C(C)CC)nn1
InChIInChI=1S/C27H53N3O/c1-13-21(3)24(5,6)16-18-31-27(11,12)15-17-30-19-23(28-29-30)26(9,10)20-25(7,8)22(4)14-2/h19,21-22H,13-18,20H2,1-12H3
InChIKeyJOGWHVUOGPWSBI-UHFFFAOYSA-N
XLogP7.67
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.74
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-3-(3,3,4-trimethylhexoxy)butyl]-4-(2,4,4,5-tetramethylheptan-2-yl)triazole?
The IUPAC name of 1-[3-methyl-3-(3,3,4-trimethylhexoxy)butyl]-4-(2,4,4,5-tetramethylheptan-2-yl)triazole (CID 163685204) is 1-[3-methyl-3-(3,3,4-trimethylhexoxy)butyl]-4-(2,4,4,5-tetramethylheptan-2-yl)triazole.
What is the SMILES notation for 1-[3-methyl-3-(3,3,4-trimethylhexoxy)butyl]-4-(2,4,4,5-tetramethylheptan-2-yl)triazole?
The canonical SMILES for 1-[3-methyl-3-(3,3,4-trimethylhexoxy)butyl]-4-(2,4,4,5-tetramethylheptan-2-yl)triazole is CCC(C)C(C)(C)CCOC(C)(C)CCn1cc(C(C)(C)CC(C)(C)C(C)CC)nn1.
What is the InChIKey of 1-[3-methyl-3-(3,3,4-trimethylhexoxy)butyl]-4-(2,4,4,5-tetramethylheptan-2-yl)triazole?
The InChIKey is JOGWHVUOGPWSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N3O/c1-13-21(3)24(5,6)16-18-31-27(11,12)15-17-30-19-23(28-29-30)26(9,10)20-25(7,8)22(4)14-2/h19,21-22H,13-18,20H2,1-12H3.
What are the key properties of 1-[3-methyl-3-(3,3,4-trimethylhexoxy)butyl]-4-(2,4,4,5-tetramethylheptan-2-yl)triazole?
1-[3-methyl-3-(3,3,4-trimethylhexoxy)butyl]-4-(2,4,4,5-tetramethylheptan-2-yl)triazole has a molecular weight of 435.74 g/mol, XLogP of 7.67, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-3-(3,3,4-trimethylhexoxy)butyl]-4-(2,4,4,5-tetramethylheptan-2-yl)triazole is sourced from PubChem (CID 163685204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).