(E,4S)-8-amino-2-methyl-4-(propan-2-ylamino)oct-6-en-3-one

C12H24N2O — CID 176638470

IUPAC(E,4S)-8-amino-2-methyl-4-(propan-2-ylamino)oct-6-en-3-one
SMILESCC(C)N[C@@H](C/C=C/CN)C(=O)C(C)C
InChIInChI=1S/C12H24N2O/c1-9(2)12(15)11(14-10(3)4)7-5-6-8-13/h5-6,9-11,14H,7-8,13H2,1-4H3/b6-5+/t11-/m0/s1
InChIKeyQHSPIMPMBPVKPJ-QRGHLMKCSA-N
MW212.34 g/mol
LogP1.48
Rot. Bonds7

About (E,4S)-8-amino-2-methyl-4-(propan-2-ylamino)oct-6-en-3-one

(E,4S)-8-amino-2-methyl-4-(propan-2-ylamino)oct-6-en-3-one (PubChem CID 176638470) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is (E,4S)-8-amino-2-methyl-4-(propan-2-ylamino)oct-6-en-3-one.

Molecular Properties

Compound Name(E,4S)-8-amino-2-methyl-4-(propan-2-ylamino)oct-6-en-3-one
PubChem CID176638470
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name(E,4S)-8-amino-2-methyl-4-(propan-2-ylamino)oct-6-en-3-one
SMILESCC(C)N[C@@H](C/C=C/CN)C(=O)C(C)C
InChIInChI=1S/C12H24N2O/c1-9(2)12(15)11(14-10(3)4)7-5-6-8-13/h5-6,9-11,14H,7-8,13H2,1-4H3/b6-5+/t11-/m0/s1
InChIKeyQHSPIMPMBPVKPJ-QRGHLMKCSA-N
XLogP1.48
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-8-amino-2-methyl-4-(propan-2-ylamino)oct-6-en-3-one?
The IUPAC name of (E,4S)-8-amino-2-methyl-4-(propan-2-ylamino)oct-6-en-3-one (CID 176638470) is (E,4S)-8-amino-2-methyl-4-(propan-2-ylamino)oct-6-en-3-one.
What is the SMILES notation for (E,4S)-8-amino-2-methyl-4-(propan-2-ylamino)oct-6-en-3-one?
The canonical SMILES for (E,4S)-8-amino-2-methyl-4-(propan-2-ylamino)oct-6-en-3-one is CC(C)N[C@@H](C/C=C/CN)C(=O)C(C)C.
What is the InChIKey of (E,4S)-8-amino-2-methyl-4-(propan-2-ylamino)oct-6-en-3-one?
The InChIKey is QHSPIMPMBPVKPJ-QRGHLMKCSA-N. The full InChI is InChI=1S/C12H24N2O/c1-9(2)12(15)11(14-10(3)4)7-5-6-8-13/h5-6,9-11,14H,7-8,13H2,1-4H3/b6-5+/t11-/m0/s1.
What are the key properties of (E,4S)-8-amino-2-methyl-4-(propan-2-ylamino)oct-6-en-3-one?
(E,4S)-8-amino-2-methyl-4-(propan-2-ylamino)oct-6-en-3-one has a molecular weight of 212.34 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-8-amino-2-methyl-4-(propan-2-ylamino)oct-6-en-3-one is sourced from PubChem (CID 176638470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).