5-[hydroxy-(5-methyl-1,2-oxazol-3-yl)amino]-6-methylhept-6-en-2-one

C12H18N2O3 — CID 46183077

IUPAC5-[hydroxy-(5-methyl-1,2-oxazol-3-yl)amino]-6-methylhept-6-en-2-one
SMILESC=C(C)C(CCC(C)=O)N(O)c1cc(C)on1
InChIInChI=1S/C12H18N2O3/c1-8(2)11(6-5-9(3)15)14(16)12-7-10(4)17-13-12/h7,11,16H,1,5-6H2,2-4H3
InChIKeyLHXROWCNOXQUAV-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.49
Rot. Bonds6

About 5-[hydroxy-(5-methyl-1,2-oxazol-3-yl)amino]-6-methylhept-6-en-2-one

5-[hydroxy-(5-methyl-1,2-oxazol-3-yl)amino]-6-methylhept-6-en-2-one (PubChem CID 46183077) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-[hydroxy-(5-methyl-1,2-oxazol-3-yl)amino]-6-methylhept-6-en-2-one.

Molecular Properties

Compound Name5-[hydroxy-(5-methyl-1,2-oxazol-3-yl)amino]-6-methylhept-6-en-2-one
PubChem CID46183077
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name5-[hydroxy-(5-methyl-1,2-oxazol-3-yl)amino]-6-methylhept-6-en-2-one
SMILESC=C(C)C(CCC(C)=O)N(O)c1cc(C)on1
InChIInChI=1S/C12H18N2O3/c1-8(2)11(6-5-9(3)15)14(16)12-7-10(4)17-13-12/h7,11,16H,1,5-6H2,2-4H3
InChIKeyLHXROWCNOXQUAV-UHFFFAOYSA-N
XLogP2.49
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[hydroxy-(5-methyl-1,2-oxazol-3-yl)amino]-6-methylhept-6-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy-(5-methyl-1,2-oxazol-3-yl)amino]-6-methylhept-6-en-2-one?
The IUPAC name of 5-[hydroxy-(5-methyl-1,2-oxazol-3-yl)amino]-6-methylhept-6-en-2-one (CID 46183077) is 5-[hydroxy-(5-methyl-1,2-oxazol-3-yl)amino]-6-methylhept-6-en-2-one.
What is the SMILES notation for 5-[hydroxy-(5-methyl-1,2-oxazol-3-yl)amino]-6-methylhept-6-en-2-one?
The canonical SMILES for 5-[hydroxy-(5-methyl-1,2-oxazol-3-yl)amino]-6-methylhept-6-en-2-one is C=C(C)C(CCC(C)=O)N(O)c1cc(C)on1.
What is the InChIKey of 5-[hydroxy-(5-methyl-1,2-oxazol-3-yl)amino]-6-methylhept-6-en-2-one?
The InChIKey is LHXROWCNOXQUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8(2)11(6-5-9(3)15)14(16)12-7-10(4)17-13-12/h7,11,16H,1,5-6H2,2-4H3.
What are the key properties of 5-[hydroxy-(5-methyl-1,2-oxazol-3-yl)amino]-6-methylhept-6-en-2-one?
5-[hydroxy-(5-methyl-1,2-oxazol-3-yl)amino]-6-methylhept-6-en-2-one has a molecular weight of 238.29 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy-(5-methyl-1,2-oxazol-3-yl)amino]-6-methylhept-6-en-2-one is sourced from PubChem (CID 46183077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).