7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one

C15H31NO — CID 89393611

IUPAC7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one
SMILESCC(C)(C)CC(=O)C(C)(C)C(C)(C)C(C)(C)N
InChIInChI=1S/C15H31NO/c1-12(2,3)10-11(17)13(4,5)14(6,7)15(8,9)16/h10,16H2,1-9H3
InChIKeyRRPKZVHCTIJOEW-UHFFFAOYSA-N
MW241.42 g/mol
LogP3.78
Rot. Bonds4

About 7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one

7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one (PubChem CID 89393611) has the molecular formula C15H31NO and a molecular weight of 241.42 g/mol. Its IUPAC name is 7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one.

Molecular Properties

Compound Name7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one
PubChem CID89393611
Molecular FormulaC15H31NO
Molecular Weight241.42 g/mol
Exact Mass241.24
IUPAC Name7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one
SMILESCC(C)(C)CC(=O)C(C)(C)C(C)(C)C(C)(C)N
InChIInChI=1S/C15H31NO/c1-12(2,3)10-11(17)13(4,5)14(6,7)15(8,9)16/h10,16H2,1-9H3
InChIKeyRRPKZVHCTIJOEW-UHFFFAOYSA-N
XLogP3.78
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one?
The IUPAC name of 7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one (CID 89393611) is 7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one.
What is the SMILES notation for 7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one?
The canonical SMILES for 7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one is CC(C)(C)CC(=O)C(C)(C)C(C)(C)C(C)(C)N.
What is the InChIKey of 7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one?
The InChIKey is RRPKZVHCTIJOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO/c1-12(2,3)10-11(17)13(4,5)14(6,7)15(8,9)16/h10,16H2,1-9H3.
What are the key properties of 7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one?
7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one has a molecular weight of 241.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one is sourced from PubChem (CID 89393611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).