6-hydroxy-3-(methylamino)hept-6-en-2-one

C8H15NO2 — CID 58339043

IUPAC6-hydroxy-3-(methylamino)hept-6-en-2-one
SMILESC=C(O)CCC(NC)C(C)=O
InChIInChI=1S/C8H15NO2/c1-6(10)4-5-8(9-3)7(2)11/h8-10H,1,4-5H2,2-3H3
InChIKeyVVZYGLLBNUROFQ-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.02
Rot. Bonds5

About 6-hydroxy-3-(methylamino)hept-6-en-2-one

6-hydroxy-3-(methylamino)hept-6-en-2-one (PubChem CID 58339043) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 6-hydroxy-3-(methylamino)hept-6-en-2-one.

Molecular Properties

Compound Name6-hydroxy-3-(methylamino)hept-6-en-2-one
PubChem CID58339043
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name6-hydroxy-3-(methylamino)hept-6-en-2-one
SMILESC=C(O)CCC(NC)C(C)=O
InChIInChI=1S/C8H15NO2/c1-6(10)4-5-8(9-3)7(2)11/h8-10H,1,4-5H2,2-3H3
InChIKeyVVZYGLLBNUROFQ-UHFFFAOYSA-N
XLogP1.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-(methylamino)hept-6-en-2-one?
The IUPAC name of 6-hydroxy-3-(methylamino)hept-6-en-2-one (CID 58339043) is 6-hydroxy-3-(methylamino)hept-6-en-2-one.
What is the SMILES notation for 6-hydroxy-3-(methylamino)hept-6-en-2-one?
The canonical SMILES for 6-hydroxy-3-(methylamino)hept-6-en-2-one is C=C(O)CCC(NC)C(C)=O.
What is the InChIKey of 6-hydroxy-3-(methylamino)hept-6-en-2-one?
The InChIKey is VVZYGLLBNUROFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6(10)4-5-8(9-3)7(2)11/h8-10H,1,4-5H2,2-3H3.
What are the key properties of 6-hydroxy-3-(methylamino)hept-6-en-2-one?
6-hydroxy-3-(methylamino)hept-6-en-2-one has a molecular weight of 157.21 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-(methylamino)hept-6-en-2-one is sourced from PubChem (CID 58339043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).