5-(aminomethyl)-3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]oxolan-2-one

C13H19NO2 — CID 144626062

IUPAC5-(aminomethyl)-3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]oxolan-2-one
SMILESC=C/C(=C\C=C/C)CC1CC(CN)OC1=O
InChIInChI=1S/C13H19NO2/c1-3-5-6-10(4-2)7-11-8-12(9-14)16-13(11)15/h3-6,11-12H,2,7-9,14H2,1H3/b5-3-,10-6+
InChIKeyYAGJAOXQILFLEN-UTMABKKZSA-N
MW221.30 g/mol
LogP1.96
Rot. Bonds5

About 5-(aminomethyl)-3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]oxolan-2-one

5-(aminomethyl)-3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]oxolan-2-one (PubChem CID 144626062) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 5-(aminomethyl)-3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]oxolan-2-one.

Molecular Properties

Compound Name5-(aminomethyl)-3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]oxolan-2-one
PubChem CID144626062
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name5-(aminomethyl)-3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]oxolan-2-one
SMILESC=C/C(=C\C=C/C)CC1CC(CN)OC1=O
InChIInChI=1S/C13H19NO2/c1-3-5-6-10(4-2)7-11-8-12(9-14)16-13(11)15/h3-6,11-12H,2,7-9,14H2,1H3/b5-3-,10-6+
InChIKeyYAGJAOXQILFLEN-UTMABKKZSA-N
XLogP1.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]oxolan-2-one?
The IUPAC name of 5-(aminomethyl)-3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]oxolan-2-one (CID 144626062) is 5-(aminomethyl)-3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]oxolan-2-one.
What is the SMILES notation for 5-(aminomethyl)-3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]oxolan-2-one?
The canonical SMILES for 5-(aminomethyl)-3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]oxolan-2-one is C=C/C(=C\C=C/C)CC1CC(CN)OC1=O.
What is the InChIKey of 5-(aminomethyl)-3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]oxolan-2-one?
The InChIKey is YAGJAOXQILFLEN-UTMABKKZSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-5-6-10(4-2)7-11-8-12(9-14)16-13(11)15/h3-6,11-12H,2,7-9,14H2,1H3/b5-3-,10-6+.
What are the key properties of 5-(aminomethyl)-3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]oxolan-2-one?
5-(aminomethyl)-3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]oxolan-2-one has a molecular weight of 221.30 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]oxolan-2-one is sourced from PubChem (CID 144626062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).