(6-heptyl-3-pyridinyl) 4-ethylcyclohexane-1-carboxylate

C21H33NO2 — CID 174275839

IUPAC(6-heptyl-3-pyridinyl) 4-ethylcyclohexane-1-carboxylate
SMILESCCCCCCCc1ccc(OC(=O)C2CCC(CC)CC2)cn1
InChIInChI=1S/C21H33NO2/c1-3-5-6-7-8-9-19-14-15-20(16-22-19)24-21(23)18-12-10-17(4-2)11-13-18/h14-18H,3-13H2,1-2H3
InChIKeyODPUAEJQFGIUSO-UHFFFAOYSA-N
MW331.50 g/mol
LogP5.72
Rot. Bonds9

About (6-heptyl-3-pyridinyl) 4-ethylcyclohexane-1-carboxylate

(6-heptyl-3-pyridinyl) 4-ethylcyclohexane-1-carboxylate (PubChem CID 174275839) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (6-heptyl-3-pyridinyl) 4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(6-heptyl-3-pyridinyl) 4-ethylcyclohexane-1-carboxylate
PubChem CID174275839
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name(6-heptyl-3-pyridinyl) 4-ethylcyclohexane-1-carboxylate
SMILESCCCCCCCc1ccc(OC(=O)C2CCC(CC)CC2)cn1
InChIInChI=1S/C21H33NO2/c1-3-5-6-7-8-9-19-14-15-20(16-22-19)24-21(23)18-12-10-17(4-2)11-13-18/h14-18H,3-13H2,1-2H3
InChIKeyODPUAEJQFGIUSO-UHFFFAOYSA-N
XLogP5.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 55.72
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

[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
(2-octylpyrimidin-5-yl) cyclohexanecarboxylate
CID 129014493
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 54344076
(6-fluoro-3-pyridinyl) 4-propylcyclohexane-1-carboxylate
CID 19765611
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
phenyl 4-ethylcyclohexane-1-carboxylate
CID 53401345
[6-(trifluoromethyl)-3-pyridinyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 19765728
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859

Frequently Asked Questions

What is the IUPAC name of (6-heptyl-3-pyridinyl) 4-ethylcyclohexane-1-carboxylate?
The IUPAC name of (6-heptyl-3-pyridinyl) 4-ethylcyclohexane-1-carboxylate (CID 174275839) is (6-heptyl-3-pyridinyl) 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for (6-heptyl-3-pyridinyl) 4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for (6-heptyl-3-pyridinyl) 4-ethylcyclohexane-1-carboxylate is CCCCCCCc1ccc(OC(=O)C2CCC(CC)CC2)cn1.
What is the InChIKey of (6-heptyl-3-pyridinyl) 4-ethylcyclohexane-1-carboxylate?
The InChIKey is ODPUAEJQFGIUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-3-5-6-7-8-9-19-14-15-20(16-22-19)24-21(23)18-12-10-17(4-2)11-13-18/h14-18H,3-13H2,1-2H3.
What are the key properties of (6-heptyl-3-pyridinyl) 4-ethylcyclohexane-1-carboxylate?
(6-heptyl-3-pyridinyl) 4-ethylcyclohexane-1-carboxylate has a molecular weight of 331.50 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-heptyl-3-pyridinyl) 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 174275839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).