3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate

C21H31NO6 — CID 167090958

IUPAC3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate
SMILESCC(C)CCOC(C)(C)C(=O)CCC(=O)OCCCOC(=O)c1cccnc1
InChIInChI=1S/C21H31NO6/c1-16(2)10-14-28-21(3,4)18(23)8-9-19(24)26-12-6-13-27-20(25)17-7-5-11-22-15-17/h5,7,11,15-16H,6,8-10,12-14H2,1-4H3
InChIKeyRJIXELBMONJYBM-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.36
Rot. Bonds13

About 3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate

3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate (PubChem CID 167090958) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is 3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate.

Molecular Properties

Compound Name3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate
PubChem CID167090958
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate
SMILESCC(C)CCOC(C)(C)C(=O)CCC(=O)OCCCOC(=O)c1cccnc1
InChIInChI=1S/C21H31NO6/c1-16(2)10-14-28-21(3,4)18(23)8-9-19(24)26-12-6-13-27-20(25)17-7-5-11-22-15-17/h5,7,11,15-16H,6,8-10,12-14H2,1-4H3
InChIKeyRJIXELBMONJYBM-UHFFFAOYSA-N
XLogP3.36
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

heptyl pyridine-3-carboxylate
CID 531638
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
(3-fluoro-3-methylbutyl) pyridine-3-carboxylate
CID 146343265
3-(pyridine-3-carbonyloxy)propyl 1-azacyclohepta-1,3-dien-5-yne-3-carboxylate
CID 167451133
[2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate
CID 3069675
3-[2-(2-fluoro-4-methylphenoxy)-2-methylpropanoyl]oxypropyl pyridine-3-carboxylate
CID 91118143
8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate
CID 11531112
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
3-methylbutyl pyridine-4-carboxylate
CID 12509138
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
dodec-9-ynyl pyridine-3-carboxylate
CID 531745
pyridin-3-ylmethyl 4-methylpentanoate
CID 14009314

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate?
The IUPAC name of 3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate (CID 167090958) is 3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate.
What is the SMILES notation for 3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate?
The canonical SMILES for 3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate is CC(C)CCOC(C)(C)C(=O)CCC(=O)OCCCOC(=O)c1cccnc1.
What is the InChIKey of 3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate?
The InChIKey is RJIXELBMONJYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-16(2)10-14-28-21(3,4)18(23)8-9-19(24)26-12-6-13-27-20(25)17-7-5-11-22-15-17/h5,7,11,15-16H,6,8-10,12-14H2,1-4H3.
What are the key properties of 3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate?
3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 3.36, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate is sourced from PubChem (CID 167090958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).