ethyl 4-hepta-1,2-dienyl-4H-pyridine-1-carboxylate

C15H21NO2 — CID 24978200

IUPACethyl 4-hepta-1,2-dienyl-4H-pyridine-1-carboxylate
SMILESCCCCC=C=CC1C=CN(C(=O)OCC)C=C1
InChIInChI=1S/C15H21NO2/c1-3-5-6-7-8-9-14-10-12-16(13-11-14)15(17)18-4-2/h7,9-14H,3-6H2,1-2H3
InChIKeyBMYCBXFTQAWRCR-UHFFFAOYSA-N
MW247.34 g/mol
LogP4.00
Rot. Bonds5

About ethyl 4-hepta-1,2-dienyl-4H-pyridine-1-carboxylate

ethyl 4-hepta-1,2-dienyl-4H-pyridine-1-carboxylate (PubChem CID 24978200) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl 4-hepta-1,2-dienyl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hepta-1,2-dienyl-4H-pyridine-1-carboxylate
PubChem CID24978200
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl 4-hepta-1,2-dienyl-4H-pyridine-1-carboxylate
SMILESCCCCC=C=CC1C=CN(C(=O)OCC)C=C1
InChIInChI=1S/C15H21NO2/c1-3-5-6-7-8-9-14-10-12-16(13-11-14)15(17)18-4-2/h7,9-14H,3-6H2,1-2H3
InChIKeyBMYCBXFTQAWRCR-UHFFFAOYSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1(4H)-pyridinecarboxylic acid, ethyl ester
CID 643367
ethyl 4-(1-ethoxycarbonyl-4H-pyridin-4-yl)-4H-pyridine-1-carboxylate
CID 318268
Ethyl 4,4-dimethylpyridine-1-carboxylate
CID 12391526
1(2H)-Pyridinecarboxylic acid, 3,4-dihydro-, ethyl ester
CID 10997267
methyl 4-methyl-4H-pyridine-1-carboxylate
CID 12220932
(3,3-difluoro-4-methylpent-4-enyl) 4-ethyl-4H-pyridine-1-carboxylate
CID 155245618
methyl 4-butyl-1(4H)-pyridinecarboxylate
CID 12853361
methyl 4-ethyl-4H-pyridine-1-carboxylate
CID 12853362
methyl 4-prop-2-enyl-4H-pyridine-1-carboxylate
CID 13382555
ethyl 4-cyano-4H-pyridine-1-carboxylate
CID 21781790
methyl 3-methyl-4-prop-2-enyl-4H-pyridine-1-carboxylate
CID 86116559
Ethyl 4,5-dihydroazepine-1-carboxylate
CID 12792622

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hepta-1,2-dienyl-4H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-hepta-1,2-dienyl-4H-pyridine-1-carboxylate (CID 24978200) is ethyl 4-hepta-1,2-dienyl-4H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-hepta-1,2-dienyl-4H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-hepta-1,2-dienyl-4H-pyridine-1-carboxylate is CCCCC=C=CC1C=CN(C(=O)OCC)C=C1.
What is the InChIKey of ethyl 4-hepta-1,2-dienyl-4H-pyridine-1-carboxylate?
The InChIKey is BMYCBXFTQAWRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-5-6-7-8-9-14-10-12-16(13-11-14)15(17)18-4-2/h7,9-14H,3-6H2,1-2H3.
What are the key properties of ethyl 4-hepta-1,2-dienyl-4H-pyridine-1-carboxylate?
ethyl 4-hepta-1,2-dienyl-4H-pyridine-1-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hepta-1,2-dienyl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 24978200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).