2-[(4S,5R)-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-4-yl]acetonitrile

C20H34N2O2 — CID 11325121

IUPAC2-[(4S,5R)-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-4-yl]acetonitrile
SMILESCCCCCCCCCCCCC/C=C/[C@H]1OC(=O)N[C@H]1CC#N
InChIInChI=1S/C20H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-18(16-17-21)22-20(23)24-19/h14-15,18-19H,2-13,16H2,1H3,(H,22,23)/b15-14+/t18-,19+/m0/s1
InChIKeyXRKQEPBFCMPJAY-CXISOLTFSA-N
MW334.50 g/mol
LogP5.63
Rot. Bonds14

About 2-[(4S,5R)-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-4-yl]acetonitrile

2-[(4S,5R)-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-4-yl]acetonitrile (PubChem CID 11325121) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-[(4S,5R)-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4S,5R)-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-4-yl]acetonitrile
PubChem CID11325121
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name2-[(4S,5R)-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-4-yl]acetonitrile
SMILESCCCCCCCCCCCCC/C=C/[C@H]1OC(=O)N[C@H]1CC#N
InChIInChI=1S/C20H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-18(16-17-21)22-20(23)24-19/h14-15,18-19H,2-13,16H2,1H3,(H,22,23)/b15-14+/t18-,19+/m0/s1
InChIKeyXRKQEPBFCMPJAY-CXISOLTFSA-N
XLogP5.63
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.63
H-Bond Donors ≤ 51
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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Related Compounds

(4R,5R)-4-(fluoromethyl)-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one
CID 58743259
3-oct-1-enyloxiran-2-one
CID 90850629
3-[(Z)-tridec-1-enyl]oxetane-2,4-dione
CID 156873685
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
2-[(E)-hept-1-enyl]-1,3-dioxolane-4,5-dione
CID 141004308
5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one
CID 18996041
(4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 10982596
4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one
CID 126673939
(Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile
CID 142894485
2-(3-oxo-2-pent-1-enylcyclopentyl)acetonitrile
CID 57048164
3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927797
(3S,4R,5R)-3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927798

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-4-yl]acetonitrile?
The IUPAC name of 2-[(4S,5R)-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-4-yl]acetonitrile (CID 11325121) is 2-[(4S,5R)-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[(4S,5R)-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-4-yl]acetonitrile?
The canonical SMILES for 2-[(4S,5R)-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-4-yl]acetonitrile is CCCCCCCCCCCCC/C=C/[C@H]1OC(=O)N[C@H]1CC#N.
What is the InChIKey of 2-[(4S,5R)-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-4-yl]acetonitrile?
The InChIKey is XRKQEPBFCMPJAY-CXISOLTFSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-18(16-17-21)22-20(23)24-19/h14-15,18-19H,2-13,16H2,1H3,(H,22,23)/b15-14+/t18-,19+/m0/s1.
What are the key properties of 2-[(4S,5R)-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-4-yl]acetonitrile?
2-[(4S,5R)-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-4-yl]acetonitrile has a molecular weight of 334.50 g/mol, XLogP of 5.63, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-4-yl]acetonitrile is sourced from PubChem (CID 11325121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).