(E)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]dodec-2-enamide

C16H27NO4 — CID 100993091

IUPAC(E)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]dodec-2-enamide
SMILESCCCCCCCCC/C(O)=C\C(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h12,14,18H,2-11H2,1H3,(H,17,19)/b13-12+/t14-/m0/s1
InChIKeyYPZYAKLSEYWEKK-FNDVETGQSA-N
MW297.39 g/mol
LogP3.00
Rot. Bonds10

About (E)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]dodec-2-enamide

(E)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]dodec-2-enamide (PubChem CID 100993091) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is (E)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]dodec-2-enamide.

Molecular Properties

Compound Name(E)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]dodec-2-enamide
PubChem CID100993091
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name(E)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]dodec-2-enamide
SMILESCCCCCCCCC/C(O)=C\C(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h12,14,18H,2-11H2,1H3,(H,17,19)/b13-12+/t14-/m0/s1
InChIKeyYPZYAKLSEYWEKK-FNDVETGQSA-N
XLogP3.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]dodec-2-enamide?
The IUPAC name of (E)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]dodec-2-enamide (CID 100993091) is (E)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]dodec-2-enamide.
What is the SMILES notation for (E)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]dodec-2-enamide?
The canonical SMILES for (E)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]dodec-2-enamide is CCCCCCCCC/C(O)=C\C(=O)N[C@H]1CCOC1=O.
What is the InChIKey of (E)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]dodec-2-enamide?
The InChIKey is YPZYAKLSEYWEKK-FNDVETGQSA-N. The full InChI is InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h12,14,18H,2-11H2,1H3,(H,17,19)/b13-12+/t14-/m0/s1.
What are the key properties of (E)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]dodec-2-enamide?
(E)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]dodec-2-enamide has a molecular weight of 297.39 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]dodec-2-enamide is sourced from PubChem (CID 100993091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).