3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one

C22H39NO3 — CID 177182616

IUPAC3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one
SMILESCCCCCCCC=CCCC1OC(=O)CN1C(=O)CCCCCCC
InChIInChI=1S/C22H39NO3/c1-3-5-7-9-10-11-12-14-16-18-21-23(19-22(25)26-21)20(24)17-15-13-8-6-4-2/h12,14,21H,3-11,13,15-19H2,1-2H3
InChIKeyPHXMQVCOOVLLIT-UHFFFAOYSA-N
MW365.56 g/mol
LogP5.76
Rot. Bonds15

About 3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one

3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one (PubChem CID 177182616) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is 3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one.

Molecular Properties

Compound Name3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one
PubChem CID177182616
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Name3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one
SMILESCCCCCCCC=CCCC1OC(=O)CN1C(=O)CCCCCCC
InChIInChI=1S/C22H39NO3/c1-3-5-7-9-10-11-12-14-16-18-21-23(19-22(25)26-21)20(24)17-15-13-8-6-4-2/h12,14,21H,3-11,13,15-19H2,1-2H3
InChIKeyPHXMQVCOOVLLIT-UHFFFAOYSA-N
XLogP5.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one?
The IUPAC name of 3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one (CID 177182616) is 3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one.
What is the SMILES notation for 3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one?
The canonical SMILES for 3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one is CCCCCCCC=CCCC1OC(=O)CN1C(=O)CCCCCCC.
What is the InChIKey of 3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one?
The InChIKey is PHXMQVCOOVLLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO3/c1-3-5-7-9-10-11-12-14-16-18-21-23(19-22(25)26-21)20(24)17-15-13-8-6-4-2/h12,14,21H,3-11,13,15-19H2,1-2H3.
What are the key properties of 3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one?
3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one has a molecular weight of 365.56 g/mol, XLogP of 5.76, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one is sourced from PubChem (CID 177182616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).