prop-2-ynyl 2-(dimethylamino)octa-4,7-dienoate

C13H19NO2 — CID 86040930

IUPACprop-2-ynyl 2-(dimethylamino)octa-4,7-dienoate
SMILESC#CCOC(=O)C(CC=CCC=C)N(C)C
InChIInChI=1S/C13H19NO2/c1-5-7-8-9-10-12(14(3)4)13(15)16-11-6-2/h2,5,8-9,12H,1,7,10-11H2,3-4H3
InChIKeyLOZRYLOZKVCBGF-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.62
Rot. Bonds7

About prop-2-ynyl 2-(dimethylamino)octa-4,7-dienoate

prop-2-ynyl 2-(dimethylamino)octa-4,7-dienoate (PubChem CID 86040930) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is prop-2-ynyl 2-(dimethylamino)octa-4,7-dienoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(dimethylamino)octa-4,7-dienoate
PubChem CID86040930
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameprop-2-ynyl 2-(dimethylamino)octa-4,7-dienoate
SMILESC#CCOC(=O)C(CC=CCC=C)N(C)C
InChIInChI=1S/C13H19NO2/c1-5-7-8-9-10-12(14(3)4)13(15)16-11-6-2/h2,5,8-9,12H,1,7,10-11H2,3-4H3
InChIKeyLOZRYLOZKVCBGF-UHFFFAOYSA-N
XLogP1.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(dimethylamino)octa-4,7-dienoate?
The IUPAC name of prop-2-ynyl 2-(dimethylamino)octa-4,7-dienoate (CID 86040930) is prop-2-ynyl 2-(dimethylamino)octa-4,7-dienoate.
What is the SMILES notation for prop-2-ynyl 2-(dimethylamino)octa-4,7-dienoate?
The canonical SMILES for prop-2-ynyl 2-(dimethylamino)octa-4,7-dienoate is C#CCOC(=O)C(CC=CCC=C)N(C)C.
What is the InChIKey of prop-2-ynyl 2-(dimethylamino)octa-4,7-dienoate?
The InChIKey is LOZRYLOZKVCBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-5-7-8-9-10-12(14(3)4)13(15)16-11-6-2/h2,5,8-9,12H,1,7,10-11H2,3-4H3.
What are the key properties of prop-2-ynyl 2-(dimethylamino)octa-4,7-dienoate?
prop-2-ynyl 2-(dimethylamino)octa-4,7-dienoate has a molecular weight of 221.30 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(dimethylamino)octa-4,7-dienoate is sourced from PubChem (CID 86040930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).