[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate

C17H23N3O3 — CID 150065699

IUPAC[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate
SMILESCc1cc(C)c(C(C)(C)CC=O)c(OC(=O)CCCN=[N+]=[N-])c1
InChIInChI=1S/C17H23N3O3/c1-12-10-13(2)16(17(3,4)7-9-21)14(11-12)23-15(22)6-5-8-19-20-18/h9-11H,5-8H2,1-4H3
InChIKeyDOFRQZWIFHBGOZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.17
Rot. Bonds8

About [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate

[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate (PubChem CID 150065699) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate.

Molecular Properties

Compound Name[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate
PubChem CID150065699
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate
SMILESCc1cc(C)c(C(C)(C)CC=O)c(OC(=O)CCCN=[N+]=[N-])c1
InChIInChI=1S/C17H23N3O3/c1-12-10-13(2)16(17(3,4)7-9-21)14(11-12)23-15(22)6-5-8-19-20-18/h9-11H,5-8H2,1-4H3
InChIKeyDOFRQZWIFHBGOZ-UHFFFAOYSA-N
XLogP4.17
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate?
The IUPAC name of [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate (CID 150065699) is [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate.
What is the SMILES notation for [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate?
The canonical SMILES for [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate is Cc1cc(C)c(C(C)(C)CC=O)c(OC(=O)CCCN=[N+]=[N-])c1.
What is the InChIKey of [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate?
The InChIKey is DOFRQZWIFHBGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12-10-13(2)16(17(3,4)7-9-21)14(11-12)23-15(22)6-5-8-19-20-18/h9-11H,5-8H2,1-4H3.
What are the key properties of [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate?
[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate has a molecular weight of 317.39 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate is sourced from PubChem (CID 150065699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).