ethyl 7-(3,4-dihydropyridin-5-yl)hepta-2,4-dienoate

C14H19NO2 — CID 123994577

IUPACethyl 7-(3,4-dihydropyridin-5-yl)hepta-2,4-dienoate
SMILESCCOC(=O)C=CC=CCCC1=CN=CCC1
InChIInChI=1S/C14H19NO2/c1-2-17-14(16)10-6-4-3-5-8-13-9-7-11-15-12-13/h3-4,6,10-12H,2,5,7-9H2,1H3
InChIKeyNYXCMFLHGMEKJU-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.19
Rot. Bonds6

About ethyl 7-(3,4-dihydropyridin-5-yl)hepta-2,4-dienoate

ethyl 7-(3,4-dihydropyridin-5-yl)hepta-2,4-dienoate (PubChem CID 123994577) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl 7-(3,4-dihydropyridin-5-yl)hepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 7-(3,4-dihydropyridin-5-yl)hepta-2,4-dienoate
PubChem CID123994577
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameethyl 7-(3,4-dihydropyridin-5-yl)hepta-2,4-dienoate
SMILESCCOC(=O)C=CC=CCCC1=CN=CCC1
InChIInChI=1S/C14H19NO2/c1-2-17-14(16)10-6-4-3-5-8-13-9-7-11-15-12-13/h3-4,6,10-12H,2,5,7-9H2,1H3
InChIKeyNYXCMFLHGMEKJU-UHFFFAOYSA-N
XLogP3.19
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-(3,4-dihydropyridin-5-yl)hepta-2,4-dienoate?
The IUPAC name of ethyl 7-(3,4-dihydropyridin-5-yl)hepta-2,4-dienoate (CID 123994577) is ethyl 7-(3,4-dihydropyridin-5-yl)hepta-2,4-dienoate.
What is the SMILES notation for ethyl 7-(3,4-dihydropyridin-5-yl)hepta-2,4-dienoate?
The canonical SMILES for ethyl 7-(3,4-dihydropyridin-5-yl)hepta-2,4-dienoate is CCOC(=O)C=CC=CCCC1=CN=CCC1.
What is the InChIKey of ethyl 7-(3,4-dihydropyridin-5-yl)hepta-2,4-dienoate?
The InChIKey is NYXCMFLHGMEKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-17-14(16)10-6-4-3-5-8-13-9-7-11-15-12-13/h3-4,6,10-12H,2,5,7-9H2,1H3.
What are the key properties of ethyl 7-(3,4-dihydropyridin-5-yl)hepta-2,4-dienoate?
ethyl 7-(3,4-dihydropyridin-5-yl)hepta-2,4-dienoate has a molecular weight of 233.31 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3,4-dihydropyridin-5-yl)hepta-2,4-dienoate is sourced from PubChem (CID 123994577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).