4-methyl-2-[6-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)hexyl]-4H-1,3-oxazol-5-one

C14H20N2O4 — CID 22101615

IUPAC4-methyl-2-[6-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)hexyl]-4H-1,3-oxazol-5-one
SMILESCC1N=C(CCCCCCC2=NC(C)C(=O)O2)OC1=O
InChIInChI=1S/C14H20N2O4/c1-9-13(17)19-11(15-9)7-5-3-4-6-8-12-16-10(2)14(18)20-12/h9-10H,3-8H2,1-2H3
InChIKeyHIVQLZGHAAODNQ-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.01
Rot. Bonds7

About 4-methyl-2-[6-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)hexyl]-4H-1,3-oxazol-5-one

4-methyl-2-[6-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)hexyl]-4H-1,3-oxazol-5-one (PubChem CID 22101615) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-methyl-2-[6-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)hexyl]-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-methyl-2-[6-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)hexyl]-4H-1,3-oxazol-5-one
PubChem CID22101615
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-methyl-2-[6-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)hexyl]-4H-1,3-oxazol-5-one
SMILESCC1N=C(CCCCCCC2=NC(C)C(=O)O2)OC1=O
InChIInChI=1S/C14H20N2O4/c1-9-13(17)19-11(15-9)7-5-3-4-6-8-12-16-10(2)14(18)20-12/h9-10H,3-8H2,1-2H3
InChIKeyHIVQLZGHAAODNQ-UHFFFAOYSA-N
XLogP2.01
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[6-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)hexyl]-4H-1,3-oxazol-5-one?
The IUPAC name of 4-methyl-2-[6-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)hexyl]-4H-1,3-oxazol-5-one (CID 22101615) is 4-methyl-2-[6-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)hexyl]-4H-1,3-oxazol-5-one.
What is the SMILES notation for 4-methyl-2-[6-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)hexyl]-4H-1,3-oxazol-5-one?
The canonical SMILES for 4-methyl-2-[6-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)hexyl]-4H-1,3-oxazol-5-one is CC1N=C(CCCCCCC2=NC(C)C(=O)O2)OC1=O.
What is the InChIKey of 4-methyl-2-[6-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)hexyl]-4H-1,3-oxazol-5-one?
The InChIKey is HIVQLZGHAAODNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9-13(17)19-11(15-9)7-5-3-4-6-8-12-16-10(2)14(18)20-12/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-methyl-2-[6-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)hexyl]-4H-1,3-oxazol-5-one?
4-methyl-2-[6-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)hexyl]-4H-1,3-oxazol-5-one has a molecular weight of 280.32 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[6-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)hexyl]-4H-1,3-oxazol-5-one is sourced from PubChem (CID 22101615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).