4-pentyl-4H-1,3-oxazol-5-one

C8H13NO2 — CID 91113418

IUPAC4-pentyl-4H-1,3-oxazol-5-one
SMILESCCCCCC1N=COC1=O
InChIInChI=1S/C8H13NO2/c1-2-3-4-5-7-8(10)11-6-9-7/h6-7H,2-5H2,1H3
InChIKeyBAYBXHFDNXGCIX-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.52
Rot. Bonds4

About 4-pentyl-4H-1,3-oxazol-5-one

4-pentyl-4H-1,3-oxazol-5-one (PubChem CID 91113418) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 4-pentyl-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-pentyl-4H-1,3-oxazol-5-one
PubChem CID91113418
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name4-pentyl-4H-1,3-oxazol-5-one
SMILESCCCCCC1N=COC1=O
InChIInChI=1S/C8H13NO2/c1-2-3-4-5-7-8(10)11-6-9-7/h6-7H,2-5H2,1H3
InChIKeyBAYBXHFDNXGCIX-UHFFFAOYSA-N
XLogP1.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-butyl-4H-phthalazin-1-one
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(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
3-dodecyloxetan-2-one
CID 165020567
(3S,4S)-3-pentyl-4-propyloxetan-2-one
CID 86576801
3-butyloxiran-2-one
CID 18762090
4-butyl-2-phenyl-4H-1,3-oxazol-5-one;pentane
CID 123819241
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-4H-1,3-oxazol-5-one?
The IUPAC name of 4-pentyl-4H-1,3-oxazol-5-one (CID 91113418) is 4-pentyl-4H-1,3-oxazol-5-one.
What is the SMILES notation for 4-pentyl-4H-1,3-oxazol-5-one?
The canonical SMILES for 4-pentyl-4H-1,3-oxazol-5-one is CCCCCC1N=COC1=O.
What is the InChIKey of 4-pentyl-4H-1,3-oxazol-5-one?
The InChIKey is BAYBXHFDNXGCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-3-4-5-7-8(10)11-6-9-7/h6-7H,2-5H2,1H3.
What are the key properties of 4-pentyl-4H-1,3-oxazol-5-one?
4-pentyl-4H-1,3-oxazol-5-one has a molecular weight of 155.20 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-4H-1,3-oxazol-5-one is sourced from PubChem (CID 91113418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).