(3S)-3-amino-2,7,7-trimethyloctan-4-one

C11H23NO — CID 89201643

IUPAC(3S)-3-amino-2,7,7-trimethyloctan-4-one
SMILESCC(C)[C@H](N)C(=O)CCC(C)(C)C
InChIInChI=1S/C11H23NO/c1-8(2)10(12)9(13)6-7-11(3,4)5/h8,10H,6-7,12H2,1-5H3/t10-/m0/s1
InChIKeyUDJUSIBWTWQQCM-JTQLQIEISA-N
MW185.31 g/mol
LogP2.37
Rot. Bonds4

About (3S)-3-amino-2,7,7-trimethyloctan-4-one

(3S)-3-amino-2,7,7-trimethyloctan-4-one (PubChem CID 89201643) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is (3S)-3-amino-2,7,7-trimethyloctan-4-one.

Molecular Properties

Compound Name(3S)-3-amino-2,7,7-trimethyloctan-4-one
PubChem CID89201643
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Name(3S)-3-amino-2,7,7-trimethyloctan-4-one
SMILESCC(C)[C@H](N)C(=O)CCC(C)(C)C
InChIInChI=1S/C11H23NO/c1-8(2)10(12)9(13)6-7-11(3,4)5/h8,10H,6-7,12H2,1-5H3/t10-/m0/s1
InChIKeyUDJUSIBWTWQQCM-JTQLQIEISA-N
XLogP2.37
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,7,7-trimethyloctan-4-one?
The IUPAC name of (3S)-3-amino-2,7,7-trimethyloctan-4-one (CID 89201643) is (3S)-3-amino-2,7,7-trimethyloctan-4-one.
What is the SMILES notation for (3S)-3-amino-2,7,7-trimethyloctan-4-one?
The canonical SMILES for (3S)-3-amino-2,7,7-trimethyloctan-4-one is CC(C)[C@H](N)C(=O)CCC(C)(C)C.
What is the InChIKey of (3S)-3-amino-2,7,7-trimethyloctan-4-one?
The InChIKey is UDJUSIBWTWQQCM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H23NO/c1-8(2)10(12)9(13)6-7-11(3,4)5/h8,10H,6-7,12H2,1-5H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-2,7,7-trimethyloctan-4-one?
(3S)-3-amino-2,7,7-trimethyloctan-4-one has a molecular weight of 185.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,7,7-trimethyloctan-4-one is sourced from PubChem (CID 89201643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).