ethyl 3,5-ditert-butyl-4-hydroxybenzenecarboximidate

C17H27NO2 — CID 616508

IUPACethyl 3,5-ditert-butyl-4-hydroxybenzenecarboximidate
SMILES[H]/N=C(\OCC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H27NO2/c1-8-20-15(18)11-9-12(16(2,3)4)14(19)13(10-11)17(5,6)7/h9-10,18-19H,8H2,1-7H3/b18-15-
InChIKeyZAJVXOWYIBRDQO-SDXDJHTJSA-N
MW277.41 g/mol
LogP4.35
Rot. Bonds2

About ethyl 3,5-ditert-butyl-4-hydroxybenzenecarboximidate

ethyl 3,5-ditert-butyl-4-hydroxybenzenecarboximidate (PubChem CID 616508) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is ethyl 3,5-ditert-butyl-4-hydroxybenzenecarboximidate.

Molecular Properties

Compound Nameethyl 3,5-ditert-butyl-4-hydroxybenzenecarboximidate
PubChem CID616508
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nameethyl 3,5-ditert-butyl-4-hydroxybenzenecarboximidate
SMILES[H]/N=C(\OCC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H27NO2/c1-8-20-15(18)11-9-12(16(2,3)4)14(19)13(10-11)17(5,6)7/h9-10,18-19H,8H2,1-7H3/b18-15-
InChIKeyZAJVXOWYIBRDQO-SDXDJHTJSA-N
XLogP4.35
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-ditert-butyl-4-hydroxybenzenecarboximidate?
The IUPAC name of ethyl 3,5-ditert-butyl-4-hydroxybenzenecarboximidate (CID 616508) is ethyl 3,5-ditert-butyl-4-hydroxybenzenecarboximidate.
What is the SMILES notation for ethyl 3,5-ditert-butyl-4-hydroxybenzenecarboximidate?
The canonical SMILES for ethyl 3,5-ditert-butyl-4-hydroxybenzenecarboximidate is [H]/N=C(\OCC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of ethyl 3,5-ditert-butyl-4-hydroxybenzenecarboximidate?
The InChIKey is ZAJVXOWYIBRDQO-SDXDJHTJSA-N. The full InChI is InChI=1S/C17H27NO2/c1-8-20-15(18)11-9-12(16(2,3)4)14(19)13(10-11)17(5,6)7/h9-10,18-19H,8H2,1-7H3/b18-15-.
What are the key properties of ethyl 3,5-ditert-butyl-4-hydroxybenzenecarboximidate?
ethyl 3,5-ditert-butyl-4-hydroxybenzenecarboximidate has a molecular weight of 277.41 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-ditert-butyl-4-hydroxybenzenecarboximidate is sourced from PubChem (CID 616508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).