4-(pentoxymethyl)-1,2,3,6-tetrahydropyridine

C11H21NO — CID 114404562

IUPAC4-(pentoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCCCCCOCC1=CCNCC1
InChIInChI=1S/C11H21NO/c1-2-3-4-9-13-10-11-5-7-12-8-6-11/h5,12H,2-4,6-10H2,1H3
InChIKeyDKYIZFXGFYBCSP-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.11
Rot. Bonds6

About 4-(pentoxymethyl)-1,2,3,6-tetrahydropyridine

4-(pentoxymethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 114404562) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 4-(pentoxymethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(pentoxymethyl)-1,2,3,6-tetrahydropyridine
PubChem CID114404562
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name4-(pentoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCCCCCOCC1=CCNCC1
InChIInChI=1S/C11H21NO/c1-2-3-4-9-13-10-11-5-7-12-8-6-11/h5,12H,2-4,6-10H2,1H3
InChIKeyDKYIZFXGFYBCSP-UHFFFAOYSA-N
XLogP2.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
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 4-(pentoxymethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(pentoxymethyl)-1,2,3,6-tetrahydropyridine (CID 114404562) is 4-(pentoxymethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(pentoxymethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(pentoxymethyl)-1,2,3,6-tetrahydropyridine is CCCCCOCC1=CCNCC1.
What is the InChIKey of 4-(pentoxymethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is DKYIZFXGFYBCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-2-3-4-9-13-10-11-5-7-12-8-6-11/h5,12H,2-4,6-10H2,1H3.
What are the key properties of 4-(pentoxymethyl)-1,2,3,6-tetrahydropyridine?
4-(pentoxymethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 183.29 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pentoxymethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).