(4S)-3-(2,2-dimethylpropanoyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one

C24H43NO4 — CID 57399033

IUPAC(4S)-3-(2,2-dimethylpropanoyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C(C)(C)C
InChIInChI=1S/C24H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20-19-29-23(28)25(20)22(27)24(2,3)4/h17-18,20-21,26H,5-16,19H2,1-4H3/b18-17+/t20-,21+/m0/s1
InChIKeySDMBKCQVHRDSNM-BWMVHVDHSA-N
MW409.61 g/mol
LogP6.00
Rot. Bonds14

About (4S)-3-(2,2-dimethylpropanoyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one

(4S)-3-(2,2-dimethylpropanoyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one (PubChem CID 57399033) has the molecular formula C24H43NO4 and a molecular weight of 409.61 g/mol. Its IUPAC name is (4S)-3-(2,2-dimethylpropanoyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(2,2-dimethylpropanoyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one
PubChem CID57399033
Molecular FormulaC24H43NO4
Molecular Weight409.61 g/mol
Exact Mass409.32
IUPAC Name(4S)-3-(2,2-dimethylpropanoyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C(C)(C)C
InChIInChI=1S/C24H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20-19-29-23(28)25(20)22(27)24(2,3)4/h17-18,20-21,26H,5-16,19H2,1-4H3/b18-17+/t20-,21+/m0/s1
InChIKeySDMBKCQVHRDSNM-BWMVHVDHSA-N
XLogP6.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 56.00
H-Bond Donors ≤ 51
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-(2,2-dimethylpropanoyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(2,2-dimethylpropanoyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one (CID 57399033) is (4S)-3-(2,2-dimethylpropanoyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(2,2-dimethylpropanoyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(2,2-dimethylpropanoyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C(C)(C)C.
What is the InChIKey of (4S)-3-(2,2-dimethylpropanoyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one?
The InChIKey is SDMBKCQVHRDSNM-BWMVHVDHSA-N. The full InChI is InChI=1S/C24H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20-19-29-23(28)25(20)22(27)24(2,3)4/h17-18,20-21,26H,5-16,19H2,1-4H3/b18-17+/t20-,21+/m0/s1.
What are the key properties of (4S)-3-(2,2-dimethylpropanoyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one?
(4S)-3-(2,2-dimethylpropanoyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one has a molecular weight of 409.61 g/mol, XLogP of 6.00, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2,2-dimethylpropanoyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 57399033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).