3-benzyl-3-oct-7-enoyl-1,3-oxazolidin-3-ium-2-one

C18H24NO3+ — CID 87762454

IUPAC3-benzyl-3-oct-7-enoyl-1,3-oxazolidin-3-ium-2-one
SMILESC=CCCCCCC(=O)[N+]1(Cc2ccccc2)CCOC1=O
InChIInChI=1S/C18H24NO3/c1-2-3-4-5-9-12-17(20)19(13-14-22-18(19)21)15-16-10-7-6-8-11-16/h2,6-8,10-11H,1,3-5,9,12-15H2/q+1
InChIKeyDJFOGYOFORKYII-UHFFFAOYSA-N
MW302.39 g/mol
LogP3.82
Rot. Bonds8

About 3-benzyl-3-oct-7-enoyl-1,3-oxazolidin-3-ium-2-one

3-benzyl-3-oct-7-enoyl-1,3-oxazolidin-3-ium-2-one (PubChem CID 87762454) has the molecular formula C18H24NO3+ and a molecular weight of 302.39 g/mol. Its IUPAC name is 3-benzyl-3-oct-7-enoyl-1,3-oxazolidin-3-ium-2-one.

Molecular Properties

Compound Name3-benzyl-3-oct-7-enoyl-1,3-oxazolidin-3-ium-2-one
PubChem CID87762454
Molecular FormulaC18H24NO3+
Molecular Weight302.39 g/mol
Exact Mass302.18
IUPAC Name3-benzyl-3-oct-7-enoyl-1,3-oxazolidin-3-ium-2-one
SMILESC=CCCCCCC(=O)[N+]1(Cc2ccccc2)CCOC1=O
InChIInChI=1S/C18H24NO3/c1-2-3-4-5-9-12-17(20)19(13-14-22-18(19)21)15-16-10-7-6-8-11-16/h2,6-8,10-11H,1,3-5,9,12-15H2/q+1
InChIKeyDJFOGYOFORKYII-UHFFFAOYSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one
CID 24944905
N-(2-phenylethyl)undec-10-enamide
CID 3930064
benzyl 2-oxonon-8-enoate
CID 150291557
3-non-8-enoyl-1,3-oxazolidin-2-one
CID 89302555
benzylbenzene;hex-5-enoic acid
CID 70412455
hept-6-enylbenzene
CID 15608161
undec-10-enoyl benzenecarboperoxoate
CID 14098196
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
dec-9-en-1-ol;phenylmethanol
CID 159433557
[(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate
CID 174650477
3-phenyl-2-(undec-10-enylamino)propanoic acid
CID 90830081
hept-6-enoic acid;undec-10-enoic acid
CID 87675195

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-oct-7-enoyl-1,3-oxazolidin-3-ium-2-one?
The IUPAC name of 3-benzyl-3-oct-7-enoyl-1,3-oxazolidin-3-ium-2-one (CID 87762454) is 3-benzyl-3-oct-7-enoyl-1,3-oxazolidin-3-ium-2-one.
What is the SMILES notation for 3-benzyl-3-oct-7-enoyl-1,3-oxazolidin-3-ium-2-one?
The canonical SMILES for 3-benzyl-3-oct-7-enoyl-1,3-oxazolidin-3-ium-2-one is C=CCCCCCC(=O)[N+]1(Cc2ccccc2)CCOC1=O.
What is the InChIKey of 3-benzyl-3-oct-7-enoyl-1,3-oxazolidin-3-ium-2-one?
The InChIKey is DJFOGYOFORKYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24NO3/c1-2-3-4-5-9-12-17(20)19(13-14-22-18(19)21)15-16-10-7-6-8-11-16/h2,6-8,10-11H,1,3-5,9,12-15H2/q+1.
What are the key properties of 3-benzyl-3-oct-7-enoyl-1,3-oxazolidin-3-ium-2-one?
3-benzyl-3-oct-7-enoyl-1,3-oxazolidin-3-ium-2-one has a molecular weight of 302.39 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-oct-7-enoyl-1,3-oxazolidin-3-ium-2-one is sourced from PubChem (CID 87762454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).