4-(2-methylpropyl)-2-[4-[4-(2-methylpropyl)-5-oxo-4H-1,3-oxazol-2-yl]butyl]-4H-1,3-oxazol-5-one

C18H28N2O4 — CID 19078056

IUPAC4-(2-methylpropyl)-2-[4-[4-(2-methylpropyl)-5-oxo-4H-1,3-oxazol-2-yl]butyl]-4H-1,3-oxazol-5-one
SMILESCC(C)CC1N=C(CCCCC2=NC(CC(C)C)C(=O)O2)OC1=O
InChIInChI=1S/C18H28N2O4/c1-11(2)9-13-17(21)23-15(19-13)7-5-6-8-16-20-14(10-12(3)4)18(22)24-16/h11-14H,5-10H2,1-4H3
InChIKeyJHPMOHCXIYROAI-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.29
Rot. Bonds9

About 4-(2-methylpropyl)-2-[4-[4-(2-methylpropyl)-5-oxo-4H-1,3-oxazol-2-yl]butyl]-4H-1,3-oxazol-5-one

4-(2-methylpropyl)-2-[4-[4-(2-methylpropyl)-5-oxo-4H-1,3-oxazol-2-yl]butyl]-4H-1,3-oxazol-5-one (PubChem CID 19078056) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-[4-[4-(2-methylpropyl)-5-oxo-4H-1,3-oxazol-2-yl]butyl]-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-[4-[4-(2-methylpropyl)-5-oxo-4H-1,3-oxazol-2-yl]butyl]-4H-1,3-oxazol-5-one
PubChem CID19078056
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name4-(2-methylpropyl)-2-[4-[4-(2-methylpropyl)-5-oxo-4H-1,3-oxazol-2-yl]butyl]-4H-1,3-oxazol-5-one
SMILESCC(C)CC1N=C(CCCCC2=NC(CC(C)C)C(=O)O2)OC1=O
InChIInChI=1S/C18H28N2O4/c1-11(2)9-13-17(21)23-15(19-13)7-5-6-8-16-20-14(10-12(3)4)18(22)24-16/h11-14H,5-10H2,1-4H3
InChIKeyJHPMOHCXIYROAI-UHFFFAOYSA-N
XLogP3.29
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.29
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-(2-methylpropyl)-2-[4-[4-(2-methylpropyl)-5-oxo-4H-1,3-oxazol-2-yl]butyl]-4H-1,3-oxazol-5-one?
The IUPAC name of 4-(2-methylpropyl)-2-[4-[4-(2-methylpropyl)-5-oxo-4H-1,3-oxazol-2-yl]butyl]-4H-1,3-oxazol-5-one (CID 19078056) is 4-(2-methylpropyl)-2-[4-[4-(2-methylpropyl)-5-oxo-4H-1,3-oxazol-2-yl]butyl]-4H-1,3-oxazol-5-one.
What is the SMILES notation for 4-(2-methylpropyl)-2-[4-[4-(2-methylpropyl)-5-oxo-4H-1,3-oxazol-2-yl]butyl]-4H-1,3-oxazol-5-one?
The canonical SMILES for 4-(2-methylpropyl)-2-[4-[4-(2-methylpropyl)-5-oxo-4H-1,3-oxazol-2-yl]butyl]-4H-1,3-oxazol-5-one is CC(C)CC1N=C(CCCCC2=NC(CC(C)C)C(=O)O2)OC1=O.
What is the InChIKey of 4-(2-methylpropyl)-2-[4-[4-(2-methylpropyl)-5-oxo-4H-1,3-oxazol-2-yl]butyl]-4H-1,3-oxazol-5-one?
The InChIKey is JHPMOHCXIYROAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-11(2)9-13-17(21)23-15(19-13)7-5-6-8-16-20-14(10-12(3)4)18(22)24-16/h11-14H,5-10H2,1-4H3.
What are the key properties of 4-(2-methylpropyl)-2-[4-[4-(2-methylpropyl)-5-oxo-4H-1,3-oxazol-2-yl]butyl]-4H-1,3-oxazol-5-one?
4-(2-methylpropyl)-2-[4-[4-(2-methylpropyl)-5-oxo-4H-1,3-oxazol-2-yl]butyl]-4H-1,3-oxazol-5-one has a molecular weight of 336.43 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-[4-[4-(2-methylpropyl)-5-oxo-4H-1,3-oxazol-2-yl]butyl]-4H-1,3-oxazol-5-one is sourced from PubChem (CID 19078056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).