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

C23H41NO3 — CID 177182630

IUPAC4-methyl-3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one
SMILESCCCCCCCC=CCCC1OC(=O)C(C)N1C(=O)CCCCCCC
InChIInChI=1S/C23H41NO3/c1-4-6-8-10-11-12-13-15-17-19-22-24(20(3)23(26)27-22)21(25)18-16-14-9-7-5-2/h13,15,20,22H,4-12,14,16-19H2,1-3H3
InChIKeyTYVLEQIGDKBODS-UHFFFAOYSA-N
MW379.59 g/mol
LogP6.14
Rot. Bonds15

About 4-methyl-3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one

4-methyl-3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one (PubChem CID 177182630) has the molecular formula C23H41NO3 and a molecular weight of 379.59 g/mol. Its IUPAC name is 4-methyl-3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one.

Molecular Properties

Compound Name4-methyl-3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one
PubChem CID177182630
Molecular FormulaC23H41NO3
Molecular Weight379.59 g/mol
Exact Mass379.31
IUPAC Name4-methyl-3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one
SMILESCCCCCCCC=CCCC1OC(=O)C(C)N1C(=O)CCCCCCC
InChIInChI=1S/C23H41NO3/c1-4-6-8-10-11-12-13-15-17-19-22-24(20(3)23(26)27-22)21(25)18-16-14-9-7-5-2/h13,15,20,22H,4-12,14,16-19H2,1-3H3
InChIKeyTYVLEQIGDKBODS-UHFFFAOYSA-N
XLogP6.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 56.14
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 4-methyl-3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one?
The IUPAC name of 4-methyl-3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one (CID 177182630) is 4-methyl-3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one.
What is the SMILES notation for 4-methyl-3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one?
The canonical SMILES for 4-methyl-3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one is CCCCCCCC=CCCC1OC(=O)C(C)N1C(=O)CCCCCCC.
What is the InChIKey of 4-methyl-3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one?
The InChIKey is TYVLEQIGDKBODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO3/c1-4-6-8-10-11-12-13-15-17-19-22-24(20(3)23(26)27-22)21(25)18-16-14-9-7-5-2/h13,15,20,22H,4-12,14,16-19H2,1-3H3.
What are the key properties of 4-methyl-3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one?
4-methyl-3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one has a molecular weight of 379.59 g/mol, XLogP of 6.14, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-octanoyl-2-undec-3-enyl-1,3-oxazolidin-5-one is sourced from PubChem (CID 177182630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).