2-(3,7-dimethyloct-6-enoxymethyl)-5-ethylpyridine

C18H29NO — CID 54253350

IUPAC2-(3,7-dimethyloct-6-enoxymethyl)-5-ethylpyridine
SMILESCCc1ccc(COCCC(C)CCC=C(C)C)nc1
InChIInChI=1S/C18H29NO/c1-5-17-9-10-18(19-13-17)14-20-12-11-16(4)8-6-7-15(2)3/h7,9-10,13,16H,5-6,8,11-12,14H2,1-4H3
InChIKeyQYHPXZKUASVMJK-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.93
Rot. Bonds9

About 2-(3,7-dimethyloct-6-enoxymethyl)-5-ethylpyridine

2-(3,7-dimethyloct-6-enoxymethyl)-5-ethylpyridine (PubChem CID 54253350) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 2-(3,7-dimethyloct-6-enoxymethyl)-5-ethylpyridine.

Molecular Properties

Compound Name2-(3,7-dimethyloct-6-enoxymethyl)-5-ethylpyridine
PubChem CID54253350
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name2-(3,7-dimethyloct-6-enoxymethyl)-5-ethylpyridine
SMILESCCc1ccc(COCCC(C)CCC=C(C)C)nc1
InChIInChI=1S/C18H29NO/c1-5-17-9-10-18(19-13-17)14-20-12-11-16(4)8-6-7-15(2)3/h7,9-10,13,16H,5-6,8,11-12,14H2,1-4H3
InChIKeyQYHPXZKUASVMJK-UHFFFAOYSA-N
XLogP4.93
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyloct-6-enoxymethyl)-5-ethylpyridine?
The IUPAC name of 2-(3,7-dimethyloct-6-enoxymethyl)-5-ethylpyridine (CID 54253350) is 2-(3,7-dimethyloct-6-enoxymethyl)-5-ethylpyridine.
What is the SMILES notation for 2-(3,7-dimethyloct-6-enoxymethyl)-5-ethylpyridine?
The canonical SMILES for 2-(3,7-dimethyloct-6-enoxymethyl)-5-ethylpyridine is CCc1ccc(COCCC(C)CCC=C(C)C)nc1.
What is the InChIKey of 2-(3,7-dimethyloct-6-enoxymethyl)-5-ethylpyridine?
The InChIKey is QYHPXZKUASVMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-5-17-9-10-18(19-13-17)14-20-12-11-16(4)8-6-7-15(2)3/h7,9-10,13,16H,5-6,8,11-12,14H2,1-4H3.
What are the key properties of 2-(3,7-dimethyloct-6-enoxymethyl)-5-ethylpyridine?
2-(3,7-dimethyloct-6-enoxymethyl)-5-ethylpyridine has a molecular weight of 275.44 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyloct-6-enoxymethyl)-5-ethylpyridine is sourced from PubChem (CID 54253350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).