bis(8-methylnonyl) 2-bromo-2-(1,2,4-triazol-1-yl)propanedioate

C25H44BrN3O4 — CID 19788770

IUPACbis(8-methylnonyl) 2-bromo-2-(1,2,4-triazol-1-yl)propanedioate
SMILESCC(C)CCCCCCCOC(=O)C(Br)(C(=O)OCCCCCCCC(C)C)n1cncn1
InChIInChI=1S/C25H44BrN3O4/c1-21(2)15-11-7-5-9-13-17-32-23(30)25(26,29-20-27-19-28-29)24(31)33-18-14-10-6-8-12-16-22(3)4/h19-22H,5-18H2,1-4H3
InChIKeyUPPQGAGGVJEBIQ-UHFFFAOYSA-N
MW530.55 g/mol
LogP6.41
Rot. Bonds19

About bis(8-methylnonyl) 2-bromo-2-(1,2,4-triazol-1-yl)propanedioate

bis(8-methylnonyl) 2-bromo-2-(1,2,4-triazol-1-yl)propanedioate (PubChem CID 19788770) has the molecular formula C25H44BrN3O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is bis(8-methylnonyl) 2-bromo-2-(1,2,4-triazol-1-yl)propanedioate.

Molecular Properties

Compound Namebis(8-methylnonyl) 2-bromo-2-(1,2,4-triazol-1-yl)propanedioate
PubChem CID19788770
Molecular FormulaC25H44BrN3O4
Molecular Weight530.55 g/mol
Exact Mass529.25
IUPAC Namebis(8-methylnonyl) 2-bromo-2-(1,2,4-triazol-1-yl)propanedioate
SMILESCC(C)CCCCCCCOC(=O)C(Br)(C(=O)OCCCCCCCC(C)C)n1cncn1
InChIInChI=1S/C25H44BrN3O4/c1-21(2)15-11-7-5-9-13-17-32-23(30)25(26,29-20-27-19-28-29)24(31)33-18-14-10-6-8-12-16-22(3)4/h19-22H,5-18H2,1-4H3
InChIKeyUPPQGAGGVJEBIQ-UHFFFAOYSA-N
XLogP6.41
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

16-methylheptadecyl 1,2,4-triazole-1-carboxylate
CID 19788764
bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate
CID 174482724
5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
16-methylheptadecyl carbamate
CID 175072884
14-methylpentadecyl carbamate
CID 175375850
6-methylheptyl acetate
CID 175958030
bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate
CID 87276617
5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate
CID 175047806
16-methylheptadecyl 2,2,3-trimethylhexanoate
CID 19704601
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003

Frequently Asked Questions

What is the IUPAC name of bis(8-methylnonyl) 2-bromo-2-(1,2,4-triazol-1-yl)propanedioate?
The IUPAC name of bis(8-methylnonyl) 2-bromo-2-(1,2,4-triazol-1-yl)propanedioate (CID 19788770) is bis(8-methylnonyl) 2-bromo-2-(1,2,4-triazol-1-yl)propanedioate.
What is the SMILES notation for bis(8-methylnonyl) 2-bromo-2-(1,2,4-triazol-1-yl)propanedioate?
The canonical SMILES for bis(8-methylnonyl) 2-bromo-2-(1,2,4-triazol-1-yl)propanedioate is CC(C)CCCCCCCOC(=O)C(Br)(C(=O)OCCCCCCCC(C)C)n1cncn1.
What is the InChIKey of bis(8-methylnonyl) 2-bromo-2-(1,2,4-triazol-1-yl)propanedioate?
The InChIKey is UPPQGAGGVJEBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44BrN3O4/c1-21(2)15-11-7-5-9-13-17-32-23(30)25(26,29-20-27-19-28-29)24(31)33-18-14-10-6-8-12-16-22(3)4/h19-22H,5-18H2,1-4H3.
What are the key properties of bis(8-methylnonyl) 2-bromo-2-(1,2,4-triazol-1-yl)propanedioate?
bis(8-methylnonyl) 2-bromo-2-(1,2,4-triazol-1-yl)propanedioate has a molecular weight of 530.55 g/mol, XLogP of 6.41, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-methylnonyl) 2-bromo-2-(1,2,4-triazol-1-yl)propanedioate is sourced from PubChem (CID 19788770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).