heptyl 6-methylpyridine-3-carboxylate

C14H21NO2 — CID 122397827

IUPACheptyl 6-methylpyridine-3-carboxylate
SMILESCCCCCCCOC(=O)c1ccc(C)nc1
InChIInChI=1S/C14H21NO2/c1-3-4-5-6-7-10-17-14(16)13-9-8-12(2)15-11-13/h8-9,11H,3-7,10H2,1-2H3
InChIKeyYTVGPNHRKAXTFR-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.52
Rot. Bonds7

About heptyl 6-methylpyridine-3-carboxylate

heptyl 6-methylpyridine-3-carboxylate (PubChem CID 122397827) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is heptyl 6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameheptyl 6-methylpyridine-3-carboxylate
PubChem CID122397827
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameheptyl 6-methylpyridine-3-carboxylate
SMILESCCCCCCCOC(=O)c1ccc(C)nc1
InChIInChI=1S/C14H21NO2/c1-3-4-5-6-7-10-17-14(16)13-9-8-12(2)15-11-13/h8-9,11H,3-7,10H2,1-2H3
InChIKeyYTVGPNHRKAXTFR-UHFFFAOYSA-N
XLogP3.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl 6-bromopyridine-3-carboxylate
CID 66462584
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
triacontyl 4-methylbenzoate
CID 151561667
heptyl pyridine-3-carboxylate
CID 531638
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate
CID 18170136
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
tetradecyl 4-aminobenzoate
CID 66970570
(6-methyl-3-pyridinyl) 4-pentoxybenzoate
CID 4299217
bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate
CID 139952651

Frequently Asked Questions

What is the IUPAC name of heptyl 6-methylpyridine-3-carboxylate?
The IUPAC name of heptyl 6-methylpyridine-3-carboxylate (CID 122397827) is heptyl 6-methylpyridine-3-carboxylate.
What is the SMILES notation for heptyl 6-methylpyridine-3-carboxylate?
The canonical SMILES for heptyl 6-methylpyridine-3-carboxylate is CCCCCCCOC(=O)c1ccc(C)nc1.
What is the InChIKey of heptyl 6-methylpyridine-3-carboxylate?
The InChIKey is YTVGPNHRKAXTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-4-5-6-7-10-17-14(16)13-9-8-12(2)15-11-13/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of heptyl 6-methylpyridine-3-carboxylate?
heptyl 6-methylpyridine-3-carboxylate has a molecular weight of 235.33 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 6-methylpyridine-3-carboxylate is sourced from PubChem (CID 122397827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).