bis(2-ethylhexyl) 1-(6-prop-2-ynoyloxyhexyl)triazole-4,5-dicarboxylate

C29H47N3O6 — CID 139374547

IUPACbis(2-ethylhexyl) 1-(6-prop-2-ynoyloxyhexyl)triazole-4,5-dicarboxylate
SMILESC#CC(=O)OCCCCCCn1nnc(C(=O)OCC(CC)CCCC)c1C(=O)OCC(CC)CCCC
InChIInChI=1S/C29H47N3O6/c1-6-11-17-23(8-3)21-37-28(34)26-27(29(35)38-22-24(9-4)18-12-7-2)32(31-30-26)19-15-13-14-16-20-36-25(33)10-5/h5,23-24H,6-9,11-22H2,1-4H3
InChIKeyNQMBCKSWDADPHU-UHFFFAOYSA-N
MW533.71 g/mol
LogP5.76
Rot. Bonds21

About bis(2-ethylhexyl) 1-(6-prop-2-ynoyloxyhexyl)triazole-4,5-dicarboxylate

bis(2-ethylhexyl) 1-(6-prop-2-ynoyloxyhexyl)triazole-4,5-dicarboxylate (PubChem CID 139374547) has the molecular formula C29H47N3O6 and a molecular weight of 533.71 g/mol. Its IUPAC name is bis(2-ethylhexyl) 1-(6-prop-2-ynoyloxyhexyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 1-(6-prop-2-ynoyloxyhexyl)triazole-4,5-dicarboxylate
PubChem CID139374547
Molecular FormulaC29H47N3O6
Molecular Weight533.71 g/mol
Exact Mass533.35
IUPAC Namebis(2-ethylhexyl) 1-(6-prop-2-ynoyloxyhexyl)triazole-4,5-dicarboxylate
SMILESC#CC(=O)OCCCCCCn1nnc(C(=O)OCC(CC)CCCC)c1C(=O)OCC(CC)CCCC
InChIInChI=1S/C29H47N3O6/c1-6-11-17-23(8-3)21-37-28(34)26-27(29(35)38-22-24(9-4)18-12-7-2)32(31-30-26)19-15-13-14-16-20-36-25(33)10-5/h5,23-24H,6-9,11-22H2,1-4H3
InChIKeyNQMBCKSWDADPHU-UHFFFAOYSA-N
XLogP5.76
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate
CID 103111500
2-ethylhexyl pentadecyl carbonate
CID 91693131
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
6-O-(2-ethylhexyl) 2-O-tetradecyl pyridine-2,6-dicarboxylate
CID 91724878
6-O-(2-ethylhexyl) 2-O-pentyl pyridine-2,6-dicarboxylate
CID 91725133
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
2-ethylhexyl 2-amino-3-hydroxybutanoate
CID 61302291
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
heptyl N-(2-ethylhexoxycarbonylimino)carbamate
CID 140646322
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 1-(6-prop-2-ynoyloxyhexyl)triazole-4,5-dicarboxylate?
The IUPAC name of bis(2-ethylhexyl) 1-(6-prop-2-ynoyloxyhexyl)triazole-4,5-dicarboxylate (CID 139374547) is bis(2-ethylhexyl) 1-(6-prop-2-ynoyloxyhexyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for bis(2-ethylhexyl) 1-(6-prop-2-ynoyloxyhexyl)triazole-4,5-dicarboxylate?
The canonical SMILES for bis(2-ethylhexyl) 1-(6-prop-2-ynoyloxyhexyl)triazole-4,5-dicarboxylate is C#CC(=O)OCCCCCCn1nnc(C(=O)OCC(CC)CCCC)c1C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) 1-(6-prop-2-ynoyloxyhexyl)triazole-4,5-dicarboxylate?
The InChIKey is NQMBCKSWDADPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O6/c1-6-11-17-23(8-3)21-37-28(34)26-27(29(35)38-22-24(9-4)18-12-7-2)32(31-30-26)19-15-13-14-16-20-36-25(33)10-5/h5,23-24H,6-9,11-22H2,1-4H3.
What are the key properties of bis(2-ethylhexyl) 1-(6-prop-2-ynoyloxyhexyl)triazole-4,5-dicarboxylate?
bis(2-ethylhexyl) 1-(6-prop-2-ynoyloxyhexyl)triazole-4,5-dicarboxylate has a molecular weight of 533.71 g/mol, XLogP of 5.76, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 1-(6-prop-2-ynoyloxyhexyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 139374547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).