ethyl 2-[bis(prop-2-ynyl)amino]penta-3,4-dienoate

C13H15NO2 — CID 146169440

IUPACethyl 2-[bis(prop-2-ynyl)amino]penta-3,4-dienoate
SMILESC#CCN(CC#C)C(C=C=C)C(=O)OCC
InChIInChI=1S/C13H15NO2/c1-5-9-12(13(15)16-8-4)14(10-6-2)11-7-3/h2-3,9,12H,1,8,10-11H2,4H3
InChIKeyVCSQGJKDKSSLQB-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.83
Rot. Bonds6

About ethyl 2-[bis(prop-2-ynyl)amino]penta-3,4-dienoate

ethyl 2-[bis(prop-2-ynyl)amino]penta-3,4-dienoate (PubChem CID 146169440) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl 2-[bis(prop-2-ynyl)amino]penta-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2-[bis(prop-2-ynyl)amino]penta-3,4-dienoate
PubChem CID146169440
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl 2-[bis(prop-2-ynyl)amino]penta-3,4-dienoate
SMILESC#CCN(CC#C)C(C=C=C)C(=O)OCC
InChIInChI=1S/C13H15NO2/c1-5-9-12(13(15)16-8-4)14(10-6-2)11-7-3/h2-3,9,12H,1,8,10-11H2,4H3
InChIKeyVCSQGJKDKSSLQB-UHFFFAOYSA-N
XLogP0.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis(prop-2-ynyl)amino]penta-3,4-dienoate?
The IUPAC name of ethyl 2-[bis(prop-2-ynyl)amino]penta-3,4-dienoate (CID 146169440) is ethyl 2-[bis(prop-2-ynyl)amino]penta-3,4-dienoate.
What is the SMILES notation for ethyl 2-[bis(prop-2-ynyl)amino]penta-3,4-dienoate?
The canonical SMILES for ethyl 2-[bis(prop-2-ynyl)amino]penta-3,4-dienoate is C#CCN(CC#C)C(C=C=C)C(=O)OCC.
What is the InChIKey of ethyl 2-[bis(prop-2-ynyl)amino]penta-3,4-dienoate?
The InChIKey is VCSQGJKDKSSLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-5-9-12(13(15)16-8-4)14(10-6-2)11-7-3/h2-3,9,12H,1,8,10-11H2,4H3.
What are the key properties of ethyl 2-[bis(prop-2-ynyl)amino]penta-3,4-dienoate?
ethyl 2-[bis(prop-2-ynyl)amino]penta-3,4-dienoate has a molecular weight of 217.27 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis(prop-2-ynyl)amino]penta-3,4-dienoate is sourced from PubChem (CID 146169440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).