methyl 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-propyl-2H-pyridine-4-carboxylate

C19H29NO2 — CID 135018127

IUPACmethyl 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-propyl-2H-pyridine-4-carboxylate
SMILESCCCN1C=CC(C(=O)OC)=CC1/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H29NO2/c1-6-11-20-12-10-17(19(21)22-5)14-18(20)13-16(4)9-7-8-15(2)3/h8,10,12-14,18H,6-7,9,11H2,1-5H3/b16-13+
InChIKeyQCNGWYYOCUGEGR-DTQAZKPQSA-N
MW303.45 g/mol
LogP4.39
Rot. Bonds7

About methyl 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-propyl-2H-pyridine-4-carboxylate

methyl 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-propyl-2H-pyridine-4-carboxylate (PubChem CID 135018127) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is methyl 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-propyl-2H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-propyl-2H-pyridine-4-carboxylate
PubChem CID135018127
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Namemethyl 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-propyl-2H-pyridine-4-carboxylate
SMILESCCCN1C=CC(C(=O)OC)=CC1/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H29NO2/c1-6-11-20-12-10-17(19(21)22-5)14-18(20)13-16(4)9-7-8-15(2)3/h8,10,12-14,18H,6-7,9,11H2,1-5H3/b16-13+
InChIKeyQCNGWYYOCUGEGR-DTQAZKPQSA-N
XLogP4.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-propyl-2H-pyridine-4-carboxylate?
The IUPAC name of methyl 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-propyl-2H-pyridine-4-carboxylate (CID 135018127) is methyl 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-propyl-2H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-propyl-2H-pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-propyl-2H-pyridine-4-carboxylate is CCCN1C=CC(C(=O)OC)=CC1/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-propyl-2H-pyridine-4-carboxylate?
The InChIKey is QCNGWYYOCUGEGR-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H29NO2/c1-6-11-20-12-10-17(19(21)22-5)14-18(20)13-16(4)9-7-8-15(2)3/h8,10,12-14,18H,6-7,9,11H2,1-5H3/b16-13+.
What are the key properties of methyl 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-propyl-2H-pyridine-4-carboxylate?
methyl 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-propyl-2H-pyridine-4-carboxylate has a molecular weight of 303.45 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-propyl-2H-pyridine-4-carboxylate is sourced from PubChem (CID 135018127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).