[(3S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] cyanate

C13H19NO3 — CID 177470212

IUPAC[(3S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] cyanate
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1C=C[C@H](CC)OC#N
InChIInChI=1S/C13H19NO3/c1-5-10(15-9-14)7-8-12-11(6-2)16-13(3,4)17-12/h6-8,10-12H,2,5H2,1,3-4H3/t10-,11-,12-/m0/s1
InChIKeyRIFZJCQIQWVEJY-SRVKXCTJSA-N
MW237.30 g/mol
LogP2.52
Rot. Bonds5

About [(3S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] cyanate

[(3S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] cyanate (PubChem CID 177470212) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is [(3S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] cyanate.

Molecular Properties

Compound Name[(3S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] cyanate
PubChem CID177470212
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name[(3S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] cyanate
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1C=C[C@H](CC)OC#N
InChIInChI=1S/C13H19NO3/c1-5-10(15-9-14)7-8-12-11(6-2)16-13(3,4)17-12/h6-8,10-12H,2,5H2,1,3-4H3/t10-,11-,12-/m0/s1
InChIKeyRIFZJCQIQWVEJY-SRVKXCTJSA-N
XLogP2.52
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] cyanate?
The IUPAC name of [(3S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] cyanate (CID 177470212) is [(3S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] cyanate.
What is the SMILES notation for [(3S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] cyanate?
The canonical SMILES for [(3S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] cyanate is C=C[C@@H]1OC(C)(C)O[C@H]1C=C[C@H](CC)OC#N.
What is the InChIKey of [(3S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] cyanate?
The InChIKey is RIFZJCQIQWVEJY-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H19NO3/c1-5-10(15-9-14)7-8-12-11(6-2)16-13(3,4)17-12/h6-8,10-12H,2,5H2,1,3-4H3/t10-,11-,12-/m0/s1.
What are the key properties of [(3S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] cyanate?
[(3S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] cyanate has a molecular weight of 237.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] cyanate is sourced from PubChem (CID 177470212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).