methyl 3,5-ditert-butyl-4-(hexylcarbamoyloxy)benzoate

C23H37NO4 — CID 42646585

IUPACmethyl 3,5-ditert-butyl-4-(hexylcarbamoyloxy)benzoate
SMILESCCCCCCNC(=O)Oc1c(C(C)(C)C)cc(C(=O)OC)cc1C(C)(C)C
InChIInChI=1S/C23H37NO4/c1-9-10-11-12-13-24-21(26)28-19-17(22(2,3)4)14-16(20(25)27-8)15-18(19)23(5,6)7/h14-15H,9-13H2,1-8H3,(H,24,26)
InChIKeyJFUBEKTUXHOWRY-UHFFFAOYSA-N
MW391.55 g/mol
LogP5.74
Rot. Bonds7

About methyl 3,5-ditert-butyl-4-(hexylcarbamoyloxy)benzoate

methyl 3,5-ditert-butyl-4-(hexylcarbamoyloxy)benzoate (PubChem CID 42646585) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is methyl 3,5-ditert-butyl-4-(hexylcarbamoyloxy)benzoate.

Molecular Properties

Compound Namemethyl 3,5-ditert-butyl-4-(hexylcarbamoyloxy)benzoate
PubChem CID42646585
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Namemethyl 3,5-ditert-butyl-4-(hexylcarbamoyloxy)benzoate
SMILESCCCCCCNC(=O)Oc1c(C(C)(C)C)cc(C(=O)OC)cc1C(C)(C)C
InChIInChI=1S/C23H37NO4/c1-9-10-11-12-13-24-21(26)28-19-17(22(2,3)4)14-16(20(25)27-8)15-18(19)23(5,6)7/h14-15H,9-13H2,1-8H3,(H,24,26)
InChIKeyJFUBEKTUXHOWRY-UHFFFAOYSA-N
XLogP5.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.55
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-ditert-butyl-4-(hexylcarbamoyloxy)benzoate?
The IUPAC name of methyl 3,5-ditert-butyl-4-(hexylcarbamoyloxy)benzoate (CID 42646585) is methyl 3,5-ditert-butyl-4-(hexylcarbamoyloxy)benzoate.
What is the SMILES notation for methyl 3,5-ditert-butyl-4-(hexylcarbamoyloxy)benzoate?
The canonical SMILES for methyl 3,5-ditert-butyl-4-(hexylcarbamoyloxy)benzoate is CCCCCCNC(=O)Oc1c(C(C)(C)C)cc(C(=O)OC)cc1C(C)(C)C.
What is the InChIKey of methyl 3,5-ditert-butyl-4-(hexylcarbamoyloxy)benzoate?
The InChIKey is JFUBEKTUXHOWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4/c1-9-10-11-12-13-24-21(26)28-19-17(22(2,3)4)14-16(20(25)27-8)15-18(19)23(5,6)7/h14-15H,9-13H2,1-8H3,(H,24,26).
What are the key properties of methyl 3,5-ditert-butyl-4-(hexylcarbamoyloxy)benzoate?
methyl 3,5-ditert-butyl-4-(hexylcarbamoyloxy)benzoate has a molecular weight of 391.55 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-ditert-butyl-4-(hexylcarbamoyloxy)benzoate is sourced from PubChem (CID 42646585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).