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

C16H24N2O4 — CID 22101609

IUPAC2-[6-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)hexyl]-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC1(C)N=C(CCCCCCC2=NC(C)(C)C(=O)O2)OC1=O
InChIInChI=1S/C16H24N2O4/c1-15(2)13(19)21-11(17-15)9-7-5-6-8-10-12-18-16(3,4)14(20)22-12/h5-10H2,1-4H3
InChIKeyQYDLRLMAAAQEJO-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.79
Rot. Bonds7

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

2-[6-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)hexyl]-4,4-dimethyl-1,3-oxazol-5-one (PubChem CID 22101609) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[6-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)hexyl]-4,4-dimethyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-[6-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)hexyl]-4,4-dimethyl-1,3-oxazol-5-one
PubChem CID22101609
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name2-[6-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)hexyl]-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC1(C)N=C(CCCCCCC2=NC(C)(C)C(=O)O2)OC1=O
InChIInChI=1S/C16H24N2O4/c1-15(2)13(19)21-11(17-15)9-7-5-6-8-10-12-18-16(3,4)14(20)22-12/h5-10H2,1-4H3
InChIKeyQYDLRLMAAAQEJO-UHFFFAOYSA-N
XLogP2.79
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.79
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 2-[6-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)hexyl]-4,4-dimethyl-1,3-oxazol-5-one?
The IUPAC name of 2-[6-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)hexyl]-4,4-dimethyl-1,3-oxazol-5-one (CID 22101609) is 2-[6-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)hexyl]-4,4-dimethyl-1,3-oxazol-5-one.
What is the SMILES notation for 2-[6-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)hexyl]-4,4-dimethyl-1,3-oxazol-5-one?
The canonical SMILES for 2-[6-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)hexyl]-4,4-dimethyl-1,3-oxazol-5-one is CC1(C)N=C(CCCCCCC2=NC(C)(C)C(=O)O2)OC1=O.
What is the InChIKey of 2-[6-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)hexyl]-4,4-dimethyl-1,3-oxazol-5-one?
The InChIKey is QYDLRLMAAAQEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-15(2)13(19)21-11(17-15)9-7-5-6-8-10-12-18-16(3,4)14(20)22-12/h5-10H2,1-4H3.
What are the key properties of 2-[6-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)hexyl]-4,4-dimethyl-1,3-oxazol-5-one?
2-[6-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)hexyl]-4,4-dimethyl-1,3-oxazol-5-one has a molecular weight of 308.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)hexyl]-4,4-dimethyl-1,3-oxazol-5-one is sourced from PubChem (CID 22101609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).