methyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate

C19H35NO2 — CID 10781216

IUPACmethyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate
SMILESCCCCCC1=NC(CCCCCCCC(=O)OC)CCC1
InChIInChI=1S/C19H35NO2/c1-3-4-8-12-17-14-11-15-18(20-17)13-9-6-5-7-10-16-19(21)22-2/h18H,3-16H2,1-2H3
InChIKeyKLHQPDHMTQGFKQ-UHFFFAOYSA-N
MW309.49 g/mol
LogP5.46
Rot. Bonds12

About methyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate

methyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate (PubChem CID 10781216) has the molecular formula C19H35NO2 and a molecular weight of 309.49 g/mol. Its IUPAC name is methyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate.

Molecular Properties

Compound Namemethyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate
PubChem CID10781216
Molecular FormulaC19H35NO2
Molecular Weight309.49 g/mol
Exact Mass309.27
IUPAC Namemethyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate
SMILESCCCCCC1=NC(CCCCCCCC(=O)OC)CCC1
InChIInChI=1S/C19H35NO2/c1-3-4-8-12-17-14-11-15-18(20-17)13-9-6-5-7-10-16-19(21)22-2/h18H,3-16H2,1-2H3
InChIKeyKLHQPDHMTQGFKQ-UHFFFAOYSA-N
XLogP5.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.49
LogP ≤ 55.46
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

methyl 9-[(1R,2R)-2-butylcyclopentyl]nonanoate
CID 14389759
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
CID 101259180
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 4-(6-heptadecyloxan-2-yl)butanoate
CID 543638
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 8-[(2R,3R)-3-octylthiiran-2-yl]octanoate
CID 13286960
methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate
CID 170848338
methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate
CID 71389588
methyl nonanoate;hydrochloride
CID 141151355

Frequently Asked Questions

What is the IUPAC name of methyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate?
The IUPAC name of methyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate (CID 10781216) is methyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate.
What is the SMILES notation for methyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate?
The canonical SMILES for methyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate is CCCCCC1=NC(CCCCCCCC(=O)OC)CCC1.
What is the InChIKey of methyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate?
The InChIKey is KLHQPDHMTQGFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO2/c1-3-4-8-12-17-14-11-15-18(20-17)13-9-6-5-7-10-16-19(21)22-2/h18H,3-16H2,1-2H3.
What are the key properties of methyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate?
methyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate has a molecular weight of 309.49 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate is sourced from PubChem (CID 10781216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).