(7Z)-1-methyl-2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]-5,6-dihydro-2H-azocine

C17H25NO — CID 155000786

IUPAC(7Z)-1-methyl-2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]-5,6-dihydro-2H-azocine
SMILESC=C(C)/C=C\C(=C/C)OCC1C=CCC/C=C\N1C
InChIInChI=1S/C17H25NO/c1-5-17(12-11-15(2)3)19-14-16-10-8-6-7-9-13-18(16)4/h5,8-13,16H,2,6-7,14H2,1,3-4H3/b10-8?,12-11-,13-9-,17-5+
InChIKeyFOYNAXBYYCAMNB-IMASUWSNSA-N
MW259.39 g/mol
LogP4.20
Rot. Bonds5

About (7Z)-1-methyl-2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]-5,6-dihydro-2H-azocine

(7Z)-1-methyl-2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]-5,6-dihydro-2H-azocine (PubChem CID 155000786) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (7Z)-1-methyl-2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]-5,6-dihydro-2H-azocine.

Molecular Properties

Compound Name(7Z)-1-methyl-2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]-5,6-dihydro-2H-azocine
PubChem CID155000786
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(7Z)-1-methyl-2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]-5,6-dihydro-2H-azocine
SMILESC=C(C)/C=C\C(=C/C)OCC1C=CCC/C=C\N1C
InChIInChI=1S/C17H25NO/c1-5-17(12-11-15(2)3)19-14-16-10-8-6-7-9-13-18(16)4/h5,8-13,16H,2,6-7,14H2,1,3-4H3/b10-8?,12-11-,13-9-,17-5+
InChIKeyFOYNAXBYYCAMNB-IMASUWSNSA-N
XLogP4.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7Z)-1-methyl-2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]-5,6-dihydro-2H-azocine?
The IUPAC name of (7Z)-1-methyl-2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]-5,6-dihydro-2H-azocine (CID 155000786) is (7Z)-1-methyl-2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]-5,6-dihydro-2H-azocine.
What is the SMILES notation for (7Z)-1-methyl-2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]-5,6-dihydro-2H-azocine?
The canonical SMILES for (7Z)-1-methyl-2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]-5,6-dihydro-2H-azocine is C=C(C)/C=C\C(=C/C)OCC1C=CCC/C=C\N1C.
What is the InChIKey of (7Z)-1-methyl-2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]-5,6-dihydro-2H-azocine?
The InChIKey is FOYNAXBYYCAMNB-IMASUWSNSA-N. The full InChI is InChI=1S/C17H25NO/c1-5-17(12-11-15(2)3)19-14-16-10-8-6-7-9-13-18(16)4/h5,8-13,16H,2,6-7,14H2,1,3-4H3/b10-8?,12-11-,13-9-,17-5+.
What are the key properties of (7Z)-1-methyl-2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]-5,6-dihydro-2H-azocine?
(7Z)-1-methyl-2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]-5,6-dihydro-2H-azocine has a molecular weight of 259.39 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-1-methyl-2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]-5,6-dihydro-2H-azocine is sourced from PubChem (CID 155000786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).