benzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate

C19H29N3O6 — CID 89412055

IUPACbenzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate
SMILESCC(C)(CCO)OCCC(C)(C)OCCOC(=O)On1nnc2ccccc21
InChIInChI=1S/C19H29N3O6/c1-18(2,9-11-23)26-12-10-19(3,4)27-14-13-25-17(24)28-22-16-8-6-5-7-15(16)20-21-22/h5-8,23H,9-14H2,1-4H3
InChIKeyJPNODOZTADQACG-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.36
Rot. Bonds11

About benzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate

benzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate (PubChem CID 89412055) has the molecular formula C19H29N3O6 and a molecular weight of 395.46 g/mol. Its IUPAC name is benzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate.

Molecular Properties

Compound Namebenzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate
PubChem CID89412055
Molecular FormulaC19H29N3O6
Molecular Weight395.46 g/mol
Exact Mass395.21
IUPAC Namebenzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate
SMILESCC(C)(CCO)OCCC(C)(C)OCCOC(=O)On1nnc2ccccc21
InChIInChI=1S/C19H29N3O6/c1-18(2,9-11-23)26-12-10-19(3,4)27-14-13-25-17(24)28-22-16-8-6-5-7-15(16)20-21-22/h5-8,23H,9-14H2,1-4H3
InChIKeyJPNODOZTADQACG-UHFFFAOYSA-N
XLogP2.36
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate?
The IUPAC name of benzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate (CID 89412055) is benzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate.
What is the SMILES notation for benzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate?
The canonical SMILES for benzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate is CC(C)(CCO)OCCC(C)(C)OCCOC(=O)On1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate?
The InChIKey is JPNODOZTADQACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O6/c1-18(2,9-11-23)26-12-10-19(3,4)27-14-13-25-17(24)28-22-16-8-6-5-7-15(16)20-21-22/h5-8,23H,9-14H2,1-4H3.
What are the key properties of benzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate?
benzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate has a molecular weight of 395.46 g/mol, XLogP of 2.36, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate is sourced from PubChem (CID 89412055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).