ethyl (2E,4E,6E,8E,10E)-11-(1H-pyrrol-2-yl)undeca-2,4,6,8,10-pentaenoate

C17H19NO2 — CID 162673605

IUPACethyl (2E,4E,6E,8E,10E)-11-(1H-pyrrol-2-yl)undeca-2,4,6,8,10-pentaenoate
SMILESCCOC(=O)/C=C/C=C/C=C/C=C/C=C/c1ccc[nH]1
InChIInChI=1S/C17H19NO2/c1-2-20-17(19)14-10-8-6-4-3-5-7-9-12-16-13-11-15-18-16/h3-15,18H,2H2,1H3/b4-3+,7-5+,8-6+,12-9+,14-10+
InChIKeyPTQSXPADXKBGPT-LTQWNSRPSA-N
MW269.34 g/mol
LogP3.82
Rot. Bonds7

About ethyl (2E,4E,6E,8E,10E)-11-(1H-pyrrol-2-yl)undeca-2,4,6,8,10-pentaenoate

ethyl (2E,4E,6E,8E,10E)-11-(1H-pyrrol-2-yl)undeca-2,4,6,8,10-pentaenoate (PubChem CID 162673605) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E,10E)-11-(1H-pyrrol-2-yl)undeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E,10E)-11-(1H-pyrrol-2-yl)undeca-2,4,6,8,10-pentaenoate
PubChem CID162673605
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Nameethyl (2E,4E,6E,8E,10E)-11-(1H-pyrrol-2-yl)undeca-2,4,6,8,10-pentaenoate
SMILESCCOC(=O)/C=C/C=C/C=C/C=C/C=C/c1ccc[nH]1
InChIInChI=1S/C17H19NO2/c1-2-20-17(19)14-10-8-6-4-3-5-7-9-12-16-13-11-15-18-16/h3-15,18H,2H2,1H3/b4-3+,7-5+,8-6+,12-9+,14-10+
InChIKeyPTQSXPADXKBGPT-LTQWNSRPSA-N
XLogP3.82
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,8E,10E)-11-(1H-pyrrol-2-yl)undeca-2,4,6,8,10-pentaenoate?
The IUPAC name of ethyl (2E,4E,6E,8E,10E)-11-(1H-pyrrol-2-yl)undeca-2,4,6,8,10-pentaenoate (CID 162673605) is ethyl (2E,4E,6E,8E,10E)-11-(1H-pyrrol-2-yl)undeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E,10E)-11-(1H-pyrrol-2-yl)undeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E,10E)-11-(1H-pyrrol-2-yl)undeca-2,4,6,8,10-pentaenoate is CCOC(=O)/C=C/C=C/C=C/C=C/C=C/c1ccc[nH]1.
What is the InChIKey of ethyl (2E,4E,6E,8E,10E)-11-(1H-pyrrol-2-yl)undeca-2,4,6,8,10-pentaenoate?
The InChIKey is PTQSXPADXKBGPT-LTQWNSRPSA-N. The full InChI is InChI=1S/C17H19NO2/c1-2-20-17(19)14-10-8-6-4-3-5-7-9-12-16-13-11-15-18-16/h3-15,18H,2H2,1H3/b4-3+,7-5+,8-6+,12-9+,14-10+.
What are the key properties of ethyl (2E,4E,6E,8E,10E)-11-(1H-pyrrol-2-yl)undeca-2,4,6,8,10-pentaenoate?
ethyl (2E,4E,6E,8E,10E)-11-(1H-pyrrol-2-yl)undeca-2,4,6,8,10-pentaenoate has a molecular weight of 269.34 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E,10E)-11-(1H-pyrrol-2-yl)undeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 162673605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).