(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone

C16H21NO2 — CID 102009648

IUPAC(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone
SMILESCCCCCCC1CC(C(=O)c2ccccc2)=NO1
InChIInChI=1S/C16H21NO2/c1-2-3-4-8-11-14-12-15(17-19-14)16(18)13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3
InChIKeyZFYHYMKQUNIOIJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.98
Rot. Bonds7

About (5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone

(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone (PubChem CID 102009648) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone
PubChem CID102009648
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone
SMILESCCCCCCC1CC(C(=O)c2ccccc2)=NO1
InChIInChI=1S/C16H21NO2/c1-2-3-4-8-11-14-12-15(17-19-14)16(18)13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3
InChIKeyZFYHYMKQUNIOIJ-UHFFFAOYSA-N
XLogP3.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of (5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone?
The IUPAC name of (5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone (CID 102009648) is (5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone.
What is the SMILES notation for (5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone?
The canonical SMILES for (5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone is CCCCCCC1CC(C(=O)c2ccccc2)=NO1.
What is the InChIKey of (5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone?
The InChIKey is ZFYHYMKQUNIOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-3-4-8-11-14-12-15(17-19-14)16(18)13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3.
What are the key properties of (5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone?
(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone has a molecular weight of 259.35 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone is sourced from PubChem (CID 102009648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).