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

C22H39NO4 — CID 121391967

IUPAC(4S)-3-acetyl-4-[(E,1S)-1-methoxyhexadec-2-enyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@H](OC)[C@@H]1COC(=O)N1C(C)=O
InChIInChI=1S/C22H39NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26-3)20-18-27-22(25)23(20)19(2)24/h16-17,20-21H,4-15,18H2,1-3H3/b17-16+/t20-,21-/m0/s1
InChIKeyKGCIEYTVCKNOPJ-HNNKUNPJSA-N
MW381.56 g/mol
LogP5.63
Rot. Bonds15

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

(4S)-3-acetyl-4-[(E,1S)-1-methoxyhexadec-2-enyl]-1,3-oxazolidin-2-one (PubChem CID 121391967) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is (4S)-3-acetyl-4-[(E,1S)-1-methoxyhexadec-2-enyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-acetyl-4-[(E,1S)-1-methoxyhexadec-2-enyl]-1,3-oxazolidin-2-one
PubChem CID121391967
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name(4S)-3-acetyl-4-[(E,1S)-1-methoxyhexadec-2-enyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@H](OC)[C@@H]1COC(=O)N1C(C)=O
InChIInChI=1S/C22H39NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26-3)20-18-27-22(25)23(20)19(2)24/h16-17,20-21H,4-15,18H2,1-3H3/b17-16+/t20-,21-/m0/s1
InChIKeyKGCIEYTVCKNOPJ-HNNKUNPJSA-N
XLogP5.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-acetyl-4-[(E,1S)-1-methoxyhexadec-2-enyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-acetyl-4-[(E,1S)-1-methoxyhexadec-2-enyl]-1,3-oxazolidin-2-one (CID 121391967) is (4S)-3-acetyl-4-[(E,1S)-1-methoxyhexadec-2-enyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-acetyl-4-[(E,1S)-1-methoxyhexadec-2-enyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-acetyl-4-[(E,1S)-1-methoxyhexadec-2-enyl]-1,3-oxazolidin-2-one is CCCCCCCCCCCCC/C=C/[C@H](OC)[C@@H]1COC(=O)N1C(C)=O.
What is the InChIKey of (4S)-3-acetyl-4-[(E,1S)-1-methoxyhexadec-2-enyl]-1,3-oxazolidin-2-one?
The InChIKey is KGCIEYTVCKNOPJ-HNNKUNPJSA-N. The full InChI is InChI=1S/C22H39NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26-3)20-18-27-22(25)23(20)19(2)24/h16-17,20-21H,4-15,18H2,1-3H3/b17-16+/t20-,21-/m0/s1.
What are the key properties of (4S)-3-acetyl-4-[(E,1S)-1-methoxyhexadec-2-enyl]-1,3-oxazolidin-2-one?
(4S)-3-acetyl-4-[(E,1S)-1-methoxyhexadec-2-enyl]-1,3-oxazolidin-2-one has a molecular weight of 381.56 g/mol, XLogP of 5.63, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-acetyl-4-[(E,1S)-1-methoxyhexadec-2-enyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 121391967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).