3,4-ditert-butyl-1-propylazepan-2-one

C17H33NO — CID 59067716

IUPAC3,4-ditert-butyl-1-propylazepan-2-one
SMILESCCCN1CCCC(C(C)(C)C)C(C(C)(C)C)C1=O
InChIInChI=1S/C17H33NO/c1-8-11-18-12-9-10-13(16(2,3)4)14(15(18)19)17(5,6)7/h13-14H,8-12H2,1-7H3
InChIKeyQKGJQKPUTMPQOX-UHFFFAOYSA-N
MW267.46 g/mol
LogP4.34
Rot. Bonds2

About 3,4-ditert-butyl-1-propylazepan-2-one

3,4-ditert-butyl-1-propylazepan-2-one (PubChem CID 59067716) has the molecular formula C17H33NO and a molecular weight of 267.46 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-propylazepan-2-one.

Molecular Properties

Compound Name3,4-ditert-butyl-1-propylazepan-2-one
PubChem CID59067716
Molecular FormulaC17H33NO
Molecular Weight267.46 g/mol
Exact Mass267.26
IUPAC Name3,4-ditert-butyl-1-propylazepan-2-one
SMILESCCCN1CCCC(C(C)(C)C)C(C(C)(C)C)C1=O
InChIInChI=1S/C17H33NO/c1-8-11-18-12-9-10-13(16(2,3)4)14(15(18)19)17(5,6)7/h13-14H,8-12H2,1-7H3
InChIKeyQKGJQKPUTMPQOX-UHFFFAOYSA-N
XLogP4.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-propylazepan-2-one?
The IUPAC name of 3,4-ditert-butyl-1-propylazepan-2-one (CID 59067716) is 3,4-ditert-butyl-1-propylazepan-2-one.
What is the SMILES notation for 3,4-ditert-butyl-1-propylazepan-2-one?
The canonical SMILES for 3,4-ditert-butyl-1-propylazepan-2-one is CCCN1CCCC(C(C)(C)C)C(C(C)(C)C)C1=O.
What is the InChIKey of 3,4-ditert-butyl-1-propylazepan-2-one?
The InChIKey is QKGJQKPUTMPQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO/c1-8-11-18-12-9-10-13(16(2,3)4)14(15(18)19)17(5,6)7/h13-14H,8-12H2,1-7H3.
What are the key properties of 3,4-ditert-butyl-1-propylazepan-2-one?
3,4-ditert-butyl-1-propylazepan-2-one has a molecular weight of 267.46 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-propylazepan-2-one is sourced from PubChem (CID 59067716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).