5-amino-6-methoxy-2,6-dimethylhept-4-en-3-one

C10H19NO2 — CID 53406966

IUPAC5-amino-6-methoxy-2,6-dimethylhept-4-en-3-one
SMILESCOC(C)(C)C(N)=CC(=O)C(C)C
InChIInChI=1S/C10H19NO2/c1-7(2)8(12)6-9(11)10(3,4)13-5/h6-7H,11H2,1-5H3
InChIKeyHFXUSIGTUHJYGS-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.48
Rot. Bonds4

About 5-amino-6-methoxy-2,6-dimethylhept-4-en-3-one

5-amino-6-methoxy-2,6-dimethylhept-4-en-3-one (PubChem CID 53406966) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 5-amino-6-methoxy-2,6-dimethylhept-4-en-3-one.

Molecular Properties

Compound Name5-amino-6-methoxy-2,6-dimethylhept-4-en-3-one
PubChem CID53406966
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name5-amino-6-methoxy-2,6-dimethylhept-4-en-3-one
SMILESCOC(C)(C)C(N)=CC(=O)C(C)C
InChIInChI=1S/C10H19NO2/c1-7(2)8(12)6-9(11)10(3,4)13-5/h6-7H,11H2,1-5H3
InChIKeyHFXUSIGTUHJYGS-UHFFFAOYSA-N
XLogP1.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-methoxy-2,6-dimethylhept-4-en-3-one?
The IUPAC name of 5-amino-6-methoxy-2,6-dimethylhept-4-en-3-one (CID 53406966) is 5-amino-6-methoxy-2,6-dimethylhept-4-en-3-one.
What is the SMILES notation for 5-amino-6-methoxy-2,6-dimethylhept-4-en-3-one?
The canonical SMILES for 5-amino-6-methoxy-2,6-dimethylhept-4-en-3-one is COC(C)(C)C(N)=CC(=O)C(C)C.
What is the InChIKey of 5-amino-6-methoxy-2,6-dimethylhept-4-en-3-one?
The InChIKey is HFXUSIGTUHJYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-7(2)8(12)6-9(11)10(3,4)13-5/h6-7H,11H2,1-5H3.
What are the key properties of 5-amino-6-methoxy-2,6-dimethylhept-4-en-3-one?
5-amino-6-methoxy-2,6-dimethylhept-4-en-3-one has a molecular weight of 185.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-methoxy-2,6-dimethylhept-4-en-3-one is sourced from PubChem (CID 53406966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).