6-O-(2-methylhexan-3-yl) 2-O-(2-methylpropyl) pyridine-2,6-dicarboxylate

C18H27NO4 — CID 91727236

IUPAC6-O-(2-methylhexan-3-yl) 2-O-(2-methylpropyl) pyridine-2,6-dicarboxylate
SMILESCCCC(OC(=O)c1cccc(C(=O)OCC(C)C)n1)C(C)C
InChIInChI=1S/C18H27NO4/c1-6-8-16(13(4)5)23-18(21)15-10-7-9-14(19-15)17(20)22-11-12(2)3/h7,9-10,12-13,16H,6,8,11H2,1-5H3
InChIKeyHLXHNGNUNDKDDE-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.88
Rot. Bonds8

About 6-O-(2-methylhexan-3-yl) 2-O-(2-methylpropyl) pyridine-2,6-dicarboxylate

6-O-(2-methylhexan-3-yl) 2-O-(2-methylpropyl) pyridine-2,6-dicarboxylate (PubChem CID 91727236) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 6-O-(2-methylhexan-3-yl) 2-O-(2-methylpropyl) pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-(2-methylhexan-3-yl) 2-O-(2-methylpropyl) pyridine-2,6-dicarboxylate
PubChem CID91727236
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name6-O-(2-methylhexan-3-yl) 2-O-(2-methylpropyl) pyridine-2,6-dicarboxylate
SMILESCCCC(OC(=O)c1cccc(C(=O)OCC(C)C)n1)C(C)C
InChIInChI=1S/C18H27NO4/c1-6-8-16(13(4)5)23-18(21)15-10-7-9-14(19-15)17(20)22-11-12(2)3/h7,9-10,12-13,16H,6,8,11H2,1-5H3
InChIKeyHLXHNGNUNDKDDE-UHFFFAOYSA-N
XLogP3.88
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate
CID 91725148
6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
CID 91725058
2-O-[3-(2-methoxyethyl)heptyl] 6-O-(2-methylpropyl) pyridine-2,6-dicarboxylate
CID 91725064
2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate
CID 91725100
6-O-octan-2-yl 2-O-octyl pyridine-2,6-dicarboxylate
CID 91725151
6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate
CID 91724940
2-methylpentyl pyridine-2-carboxylate
CID 150671770
6-O-(5-methoxy-3-methylpentan-2-yl) 2-O-propyl pyridine-2,6-dicarboxylate
CID 91724136
2-O-[(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-O-[(2S)-1-oxo-1-(propylamino)propan-2-yl] pyridine-2,6-dicarboxylate
CID 8884022
2-O-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 6-O-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] pyridine-2,6-dicarboxylate
CID 7473115
6-O-(2-ethylhexyl) 2-O-pentyl pyridine-2,6-dicarboxylate
CID 91725133
6-O-(2-ethylhexyl) 2-O-tetradecyl pyridine-2,6-dicarboxylate
CID 91724878

Frequently Asked Questions

What is the IUPAC name of 6-O-(2-methylhexan-3-yl) 2-O-(2-methylpropyl) pyridine-2,6-dicarboxylate?
The IUPAC name of 6-O-(2-methylhexan-3-yl) 2-O-(2-methylpropyl) pyridine-2,6-dicarboxylate (CID 91727236) is 6-O-(2-methylhexan-3-yl) 2-O-(2-methylpropyl) pyridine-2,6-dicarboxylate.
What is the SMILES notation for 6-O-(2-methylhexan-3-yl) 2-O-(2-methylpropyl) pyridine-2,6-dicarboxylate?
The canonical SMILES for 6-O-(2-methylhexan-3-yl) 2-O-(2-methylpropyl) pyridine-2,6-dicarboxylate is CCCC(OC(=O)c1cccc(C(=O)OCC(C)C)n1)C(C)C.
What is the InChIKey of 6-O-(2-methylhexan-3-yl) 2-O-(2-methylpropyl) pyridine-2,6-dicarboxylate?
The InChIKey is HLXHNGNUNDKDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-6-8-16(13(4)5)23-18(21)15-10-7-9-14(19-15)17(20)22-11-12(2)3/h7,9-10,12-13,16H,6,8,11H2,1-5H3.
What are the key properties of 6-O-(2-methylhexan-3-yl) 2-O-(2-methylpropyl) pyridine-2,6-dicarboxylate?
6-O-(2-methylhexan-3-yl) 2-O-(2-methylpropyl) pyridine-2,6-dicarboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2-methylhexan-3-yl) 2-O-(2-methylpropyl) pyridine-2,6-dicarboxylate is sourced from PubChem (CID 91727236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).