methyl 6-[(2E,4E)-4-(hydroxymethyl)hepta-2,4-dien-2-yl]oxypyridine-3-carboxylate

C15H19NO4 — CID 166076274

IUPACmethyl 6-[(2E,4E)-4-(hydroxymethyl)hepta-2,4-dien-2-yl]oxypyridine-3-carboxylate
SMILESCC/C=C(\C=C(/C)Oc1ccc(C(=O)OC)cn1)CO
InChIInChI=1S/C15H19NO4/c1-4-5-12(10-17)8-11(2)20-14-7-6-13(9-16-14)15(18)19-3/h5-9,17H,4,10H2,1-3H3/b11-8+,12-5+
InChIKeyHRVSIGPSVCTNQR-OEBNHILSSA-N
MW277.32 g/mol
LogP2.48
Rot. Bonds6

About methyl 6-[(2E,4E)-4-(hydroxymethyl)hepta-2,4-dien-2-yl]oxypyridine-3-carboxylate

methyl 6-[(2E,4E)-4-(hydroxymethyl)hepta-2,4-dien-2-yl]oxypyridine-3-carboxylate (PubChem CID 166076274) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 6-[(2E,4E)-4-(hydroxymethyl)hepta-2,4-dien-2-yl]oxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2E,4E)-4-(hydroxymethyl)hepta-2,4-dien-2-yl]oxypyridine-3-carboxylate
PubChem CID166076274
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 6-[(2E,4E)-4-(hydroxymethyl)hepta-2,4-dien-2-yl]oxypyridine-3-carboxylate
SMILESCC/C=C(\C=C(/C)Oc1ccc(C(=O)OC)cn1)CO
InChIInChI=1S/C15H19NO4/c1-4-5-12(10-17)8-11(2)20-14-7-6-13(9-16-14)15(18)19-3/h5-9,17H,4,10H2,1-3H3/b11-8+,12-5+
InChIKeyHRVSIGPSVCTNQR-OEBNHILSSA-N
XLogP2.48
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(methoxymethoxy)pyridine-3-carboxylate
CID 50896445
(6-methoxy-3-pyridinyl)methanol;methyl 6-methoxypyridine-3-carboxylate
CID 158477481
methyl 6-(3-aminopropoxy)pyridine-3-carboxylate;hydrochloride
CID 166000008
methyl 6-(3-chloroprop-1-enyl)pyridine-3-carboxylate
CID 169477730
methyl 6-(4-methylphenoxy)pyridine-3-carboxylate
CID 123190451
methyl 6-[(4-ethenylphenyl)methoxy]pyridine-3-carboxylate
CID 59042084
methyl 6-[(4-fluorophenyl)methoxy]pyridine-3-carboxylate
CID 58368225
2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-[(4-phenylphenyl)methoxy]pyridine-3-carboxylate
CID 18508353
methyl 6-(acetyloxymethyl)pyridine-3-carboxylate
CID 10353032

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2E,4E)-4-(hydroxymethyl)hepta-2,4-dien-2-yl]oxypyridine-3-carboxylate?
The IUPAC name of methyl 6-[(2E,4E)-4-(hydroxymethyl)hepta-2,4-dien-2-yl]oxypyridine-3-carboxylate (CID 166076274) is methyl 6-[(2E,4E)-4-(hydroxymethyl)hepta-2,4-dien-2-yl]oxypyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2E,4E)-4-(hydroxymethyl)hepta-2,4-dien-2-yl]oxypyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(2E,4E)-4-(hydroxymethyl)hepta-2,4-dien-2-yl]oxypyridine-3-carboxylate is CC/C=C(\C=C(/C)Oc1ccc(C(=O)OC)cn1)CO.
What is the InChIKey of methyl 6-[(2E,4E)-4-(hydroxymethyl)hepta-2,4-dien-2-yl]oxypyridine-3-carboxylate?
The InChIKey is HRVSIGPSVCTNQR-OEBNHILSSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-5-12(10-17)8-11(2)20-14-7-6-13(9-16-14)15(18)19-3/h5-9,17H,4,10H2,1-3H3/b11-8+,12-5+.
What are the key properties of methyl 6-[(2E,4E)-4-(hydroxymethyl)hepta-2,4-dien-2-yl]oxypyridine-3-carboxylate?
methyl 6-[(2E,4E)-4-(hydroxymethyl)hepta-2,4-dien-2-yl]oxypyridine-3-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2E,4E)-4-(hydroxymethyl)hepta-2,4-dien-2-yl]oxypyridine-3-carboxylate is sourced from PubChem (CID 166076274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).