5-hydroxy-6-methyl-4-nitrosohept-4-en-3-one

C8H13NO3 — CID 164956426

IUPAC5-hydroxy-6-methyl-4-nitrosohept-4-en-3-one
SMILESCCC(=O)C(N=O)=C(O)C(C)C
InChIInChI=1S/C8H13NO3/c1-4-6(10)7(9-12)8(11)5(2)3/h5,11H,4H2,1-3H3
InChIKeyUKKQKLNVGADJNJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.16
Rot. Bonds4

About 5-hydroxy-6-methyl-4-nitrosohept-4-en-3-one

5-hydroxy-6-methyl-4-nitrosohept-4-en-3-one (PubChem CID 164956426) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 5-hydroxy-6-methyl-4-nitrosohept-4-en-3-one.

Molecular Properties

Compound Name5-hydroxy-6-methyl-4-nitrosohept-4-en-3-one
PubChem CID164956426
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name5-hydroxy-6-methyl-4-nitrosohept-4-en-3-one
SMILESCCC(=O)C(N=O)=C(O)C(C)C
InChIInChI=1S/C8H13NO3/c1-4-6(10)7(9-12)8(11)5(2)3/h5,11H,4H2,1-3H3
InChIKeyUKKQKLNVGADJNJ-UHFFFAOYSA-N
XLogP2.16
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-methyl-4-nitrosohept-4-en-3-one?
The IUPAC name of 5-hydroxy-6-methyl-4-nitrosohept-4-en-3-one (CID 164956426) is 5-hydroxy-6-methyl-4-nitrosohept-4-en-3-one.
What is the SMILES notation for 5-hydroxy-6-methyl-4-nitrosohept-4-en-3-one?
The canonical SMILES for 5-hydroxy-6-methyl-4-nitrosohept-4-en-3-one is CCC(=O)C(N=O)=C(O)C(C)C.
What is the InChIKey of 5-hydroxy-6-methyl-4-nitrosohept-4-en-3-one?
The InChIKey is UKKQKLNVGADJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-6(10)7(9-12)8(11)5(2)3/h5,11H,4H2,1-3H3.
What are the key properties of 5-hydroxy-6-methyl-4-nitrosohept-4-en-3-one?
5-hydroxy-6-methyl-4-nitrosohept-4-en-3-one has a molecular weight of 171.20 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-methyl-4-nitrosohept-4-en-3-one is sourced from PubChem (CID 164956426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).