(4S,5S)-5-[(Z)-but-2-enyl]-3-butyl-4-(2-oxodecyl)-1,3-oxazolidin-2-one

C21H37NO3 — CID 102357430

IUPAC(4S,5S)-5-[(Z)-but-2-enyl]-3-butyl-4-(2-oxodecyl)-1,3-oxazolidin-2-one
SMILESC/C=C\C[C@@H]1OC(=O)N(CCCC)[C@H]1CC(=O)CCCCCCCC
InChIInChI=1S/C21H37NO3/c1-4-7-10-11-12-13-14-18(23)17-19-20(15-8-5-2)25-21(24)22(19)16-9-6-3/h5,8,19-20H,4,6-7,9-17H2,1-3H3/b8-5-/t19-,20-/m0/s1
InChIKeyFSGVLJOLURMTCI-GBPPQEEDSA-N
MW351.53 g/mol
LogP5.65
Rot. Bonds14

About (4S,5S)-5-[(Z)-but-2-enyl]-3-butyl-4-(2-oxodecyl)-1,3-oxazolidin-2-one

(4S,5S)-5-[(Z)-but-2-enyl]-3-butyl-4-(2-oxodecyl)-1,3-oxazolidin-2-one (PubChem CID 102357430) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is (4S,5S)-5-[(Z)-but-2-enyl]-3-butyl-4-(2-oxodecyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-[(Z)-but-2-enyl]-3-butyl-4-(2-oxodecyl)-1,3-oxazolidin-2-one
PubChem CID102357430
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name(4S,5S)-5-[(Z)-but-2-enyl]-3-butyl-4-(2-oxodecyl)-1,3-oxazolidin-2-one
SMILESC/C=C\C[C@@H]1OC(=O)N(CCCC)[C@H]1CC(=O)CCCCCCCC
InChIInChI=1S/C21H37NO3/c1-4-7-10-11-12-13-14-18(23)17-19-20(15-8-5-2)25-21(24)22(19)16-9-6-3/h5,8,19-20H,4,6-7,9-17H2,1-3H3/b8-5-/t19-,20-/m0/s1
InChIKeyFSGVLJOLURMTCI-GBPPQEEDSA-N
XLogP5.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.65
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,5S)-5-[(Z)-but-2-enyl]-3-butyl-4-(2-oxodecyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-5-[(Z)-but-2-enyl]-3-butyl-4-(2-oxodecyl)-1,3-oxazolidin-2-one (CID 102357430) is (4S,5S)-5-[(Z)-but-2-enyl]-3-butyl-4-(2-oxodecyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-5-[(Z)-but-2-enyl]-3-butyl-4-(2-oxodecyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-5-[(Z)-but-2-enyl]-3-butyl-4-(2-oxodecyl)-1,3-oxazolidin-2-one is C/C=C\C[C@@H]1OC(=O)N(CCCC)[C@H]1CC(=O)CCCCCCCC.
What is the InChIKey of (4S,5S)-5-[(Z)-but-2-enyl]-3-butyl-4-(2-oxodecyl)-1,3-oxazolidin-2-one?
The InChIKey is FSGVLJOLURMTCI-GBPPQEEDSA-N. The full InChI is InChI=1S/C21H37NO3/c1-4-7-10-11-12-13-14-18(23)17-19-20(15-8-5-2)25-21(24)22(19)16-9-6-3/h5,8,19-20H,4,6-7,9-17H2,1-3H3/b8-5-/t19-,20-/m0/s1.
What are the key properties of (4S,5S)-5-[(Z)-but-2-enyl]-3-butyl-4-(2-oxodecyl)-1,3-oxazolidin-2-one?
(4S,5S)-5-[(Z)-but-2-enyl]-3-butyl-4-(2-oxodecyl)-1,3-oxazolidin-2-one has a molecular weight of 351.53 g/mol, XLogP of 5.65, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(Z)-but-2-enyl]-3-butyl-4-(2-oxodecyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 102357430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).