methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate

C15H21NO2 — CID 123433506

IUPACmethyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate
SMILESC=C/C(CC=CC)=C(\C(=O)OC)C1=NCCCC1
InChIInChI=1S/C15H21NO2/c1-4-6-9-12(5-2)14(15(17)18-3)13-10-7-8-11-16-13/h4-6H,2,7-11H2,1,3H3/b6-4?,14-12+
InChIKeyDRCTYDYFILAPDG-CALOEKBMSA-N
MW247.34 g/mol
LogP3.23
Rot. Bonds5

About methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate

methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate (PubChem CID 123433506) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate.

Molecular Properties

Compound Namemethyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate
PubChem CID123433506
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate
SMILESC=C/C(CC=CC)=C(\C(=O)OC)C1=NCCCC1
InChIInChI=1S/C15H21NO2/c1-4-6-9-12(5-2)14(15(17)18-3)13-10-7-8-11-16-13/h4-6H,2,7-11H2,1,3H3/b6-4?,14-12+
InChIKeyDRCTYDYFILAPDG-CALOEKBMSA-N
XLogP3.23
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl (E)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate?
The IUPAC name of methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate (CID 123433506) is methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate.
What is the SMILES notation for methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate?
The canonical SMILES for methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate is C=C/C(CC=CC)=C(\C(=O)OC)C1=NCCCC1.
What is the InChIKey of methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate?
The InChIKey is DRCTYDYFILAPDG-CALOEKBMSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-6-9-12(5-2)14(15(17)18-3)13-10-7-8-11-16-13/h4-6H,2,7-11H2,1,3H3/b6-4?,14-12+.
What are the key properties of methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate?
methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate has a molecular weight of 247.34 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate is sourced from PubChem (CID 123433506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).