ethyl (2E,4E,6E,8E)-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate

C15H17NO2 — CID 162654558

IUPACethyl (2E,4E,6E,8E)-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C/C=C/C=C/C=C/c1ccc[nH]1
InChIInChI=1S/C15H17NO2/c1-2-18-15(17)12-8-6-4-3-5-7-10-14-11-9-13-16-14/h3-13,16H,2H2,1H3/b5-3+,6-4+,10-7+,12-8+
InChIKeyWXNGQSHUUDDXCO-BRUOKPNFSA-N
MW243.31 g/mol
LogP3.26
Rot. Bonds6

About ethyl (2E,4E,6E,8E)-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate

ethyl (2E,4E,6E,8E)-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate (PubChem CID 162654558) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E)-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E)-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate
PubChem CID162654558
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nameethyl (2E,4E,6E,8E)-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C/C=C/C=C/C=C/c1ccc[nH]1
InChIInChI=1S/C15H17NO2/c1-2-18-15(17)12-8-6-4-3-5-7-10-14-11-9-13-16-14/h3-13,16H,2H2,1H3/b5-3+,6-4+,10-7+,12-8+
InChIKeyWXNGQSHUUDDXCO-BRUOKPNFSA-N
XLogP3.26
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.26
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)-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E,4E,6E,8E)-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate (CID 162654558) is ethyl (2E,4E,6E,8E)-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E)-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E)-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate is CCOC(=O)/C=C/C=C/C=C/C=C/c1ccc[nH]1.
What is the InChIKey of ethyl (2E,4E,6E,8E)-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is WXNGQSHUUDDXCO-BRUOKPNFSA-N. The full InChI is InChI=1S/C15H17NO2/c1-2-18-15(17)12-8-6-4-3-5-7-10-14-11-9-13-16-14/h3-13,16H,2H2,1H3/b5-3+,6-4+,10-7+,12-8+.
What are the key properties of ethyl (2E,4E,6E,8E)-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate?
ethyl (2E,4E,6E,8E)-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 243.31 g/mol, XLogP of 3.26, 6 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)-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 162654558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).