(3S)-3,7-diamino-2,6,7-trimethyloctan-4-one

C11H24N2O — CID 174403223

IUPAC(3S)-3,7-diamino-2,6,7-trimethyloctan-4-one
SMILESCC(C)[C@H](N)C(=O)CC(C)C(C)(C)N
InChIInChI=1S/C11H24N2O/c1-7(2)10(12)9(14)6-8(3)11(4,5)13/h7-8,10H,6,12-13H2,1-5H3/t8?,10-/m0/s1
InChIKeyHOJWFHTVCPBRSE-HTLJXXAVSA-N
MW200.33 g/mol
LogP1.30
Rot. Bonds5

About (3S)-3,7-diamino-2,6,7-trimethyloctan-4-one

(3S)-3,7-diamino-2,6,7-trimethyloctan-4-one (PubChem CID 174403223) has the molecular formula C11H24N2O and a molecular weight of 200.33 g/mol. Its IUPAC name is (3S)-3,7-diamino-2,6,7-trimethyloctan-4-one.

Molecular Properties

Compound Name(3S)-3,7-diamino-2,6,7-trimethyloctan-4-one
PubChem CID174403223
Molecular FormulaC11H24N2O
Molecular Weight200.33 g/mol
Exact Mass200.19
IUPAC Name(3S)-3,7-diamino-2,6,7-trimethyloctan-4-one
SMILESCC(C)[C@H](N)C(=O)CC(C)C(C)(C)N
InChIInChI=1S/C11H24N2O/c1-7(2)10(12)9(14)6-8(3)11(4,5)13/h7-8,10H,6,12-13H2,1-5H3/t8?,10-/m0/s1
InChIKeyHOJWFHTVCPBRSE-HTLJXXAVSA-N
XLogP1.30
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,7-diamino-2,6,7-trimethyloctan-4-one?
The IUPAC name of (3S)-3,7-diamino-2,6,7-trimethyloctan-4-one (CID 174403223) is (3S)-3,7-diamino-2,6,7-trimethyloctan-4-one.
What is the SMILES notation for (3S)-3,7-diamino-2,6,7-trimethyloctan-4-one?
The canonical SMILES for (3S)-3,7-diamino-2,6,7-trimethyloctan-4-one is CC(C)[C@H](N)C(=O)CC(C)C(C)(C)N.
What is the InChIKey of (3S)-3,7-diamino-2,6,7-trimethyloctan-4-one?
The InChIKey is HOJWFHTVCPBRSE-HTLJXXAVSA-N. The full InChI is InChI=1S/C11H24N2O/c1-7(2)10(12)9(14)6-8(3)11(4,5)13/h7-8,10H,6,12-13H2,1-5H3/t8?,10-/m0/s1.
What are the key properties of (3S)-3,7-diamino-2,6,7-trimethyloctan-4-one?
(3S)-3,7-diamino-2,6,7-trimethyloctan-4-one has a molecular weight of 200.33 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,7-diamino-2,6,7-trimethyloctan-4-one is sourced from PubChem (CID 174403223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).