(4S)-4-[(E,1S)-1-methoxyhexadec-2-enyl]-3-methyl-1,3-oxazolidin-2-one

C21H39NO3 — CID 121392112

IUPAC(4S)-4-[(E,1S)-1-methoxyhexadec-2-enyl]-3-methyl-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@H](OC)[C@@H]1COC(=O)N1C
InChIInChI=1S/C21H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24-3)19-18-25-21(23)22(19)2/h16-17,19-20H,4-15,18H2,1-3H3/b17-16+/t19-,20-/m0/s1
InChIKeyFHCKHEBXTHGIPJ-KEENPFPQSA-N
MW353.55 g/mol
LogP5.71
Rot. Bonds15

About (4S)-4-[(E,1S)-1-methoxyhexadec-2-enyl]-3-methyl-1,3-oxazolidin-2-one

(4S)-4-[(E,1S)-1-methoxyhexadec-2-enyl]-3-methyl-1,3-oxazolidin-2-one (PubChem CID 121392112) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is (4S)-4-[(E,1S)-1-methoxyhexadec-2-enyl]-3-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(E,1S)-1-methoxyhexadec-2-enyl]-3-methyl-1,3-oxazolidin-2-one
PubChem CID121392112
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Name(4S)-4-[(E,1S)-1-methoxyhexadec-2-enyl]-3-methyl-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@H](OC)[C@@H]1COC(=O)N1C
InChIInChI=1S/C21H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24-3)19-18-25-21(23)22(19)2/h16-17,19-20H,4-15,18H2,1-3H3/b17-16+/t19-,20-/m0/s1
InChIKeyFHCKHEBXTHGIPJ-KEENPFPQSA-N
XLogP5.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.71
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 (4S)-4-[(E,1S)-1-methoxyhexadec-2-enyl]-3-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[(E,1S)-1-methoxyhexadec-2-enyl]-3-methyl-1,3-oxazolidin-2-one (CID 121392112) is (4S)-4-[(E,1S)-1-methoxyhexadec-2-enyl]-3-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[(E,1S)-1-methoxyhexadec-2-enyl]-3-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[(E,1S)-1-methoxyhexadec-2-enyl]-3-methyl-1,3-oxazolidin-2-one is CCCCCCCCCCCCC/C=C/[C@H](OC)[C@@H]1COC(=O)N1C.
What is the InChIKey of (4S)-4-[(E,1S)-1-methoxyhexadec-2-enyl]-3-methyl-1,3-oxazolidin-2-one?
The InChIKey is FHCKHEBXTHGIPJ-KEENPFPQSA-N. The full InChI is InChI=1S/C21H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24-3)19-18-25-21(23)22(19)2/h16-17,19-20H,4-15,18H2,1-3H3/b17-16+/t19-,20-/m0/s1.
What are the key properties of (4S)-4-[(E,1S)-1-methoxyhexadec-2-enyl]-3-methyl-1,3-oxazolidin-2-one?
(4S)-4-[(E,1S)-1-methoxyhexadec-2-enyl]-3-methyl-1,3-oxazolidin-2-one has a molecular weight of 353.55 g/mol, XLogP of 5.71, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(E,1S)-1-methoxyhexadec-2-enyl]-3-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 121392112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).