(Z)-2-methyl-N-pentoxyhex-4-yn-3-imine

C12H21NO — CID 58479371

IUPAC(Z)-2-methyl-N-pentoxyhex-4-yn-3-imine
SMILESCC#C/C(=N\OCCCCC)C(C)C
InChIInChI=1S/C12H21NO/c1-5-7-8-10-14-13-12(9-6-2)11(3)4/h11H,5,7-8,10H2,1-4H3/b13-12+
InChIKeyPQEQAXFPPVTRJE-OUKQBFOZSA-N
MW195.31 g/mol
LogP3.23
Rot. Bonds6

About (Z)-2-methyl-N-pentoxyhex-4-yn-3-imine

(Z)-2-methyl-N-pentoxyhex-4-yn-3-imine (PubChem CID 58479371) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (Z)-2-methyl-N-pentoxyhex-4-yn-3-imine.

Molecular Properties

Compound Name(Z)-2-methyl-N-pentoxyhex-4-yn-3-imine
PubChem CID58479371
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(Z)-2-methyl-N-pentoxyhex-4-yn-3-imine
SMILESCC#C/C(=N\OCCCCC)C(C)C
InChIInChI=1S/C12H21NO/c1-5-7-8-10-14-13-12(9-6-2)11(3)4/h11H,5,7-8,10H2,1-4H3/b13-12+
InChIKeyPQEQAXFPPVTRJE-OUKQBFOZSA-N
XLogP3.23
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-N-pentoxyhex-4-yn-3-imine?
The IUPAC name of (Z)-2-methyl-N-pentoxyhex-4-yn-3-imine (CID 58479371) is (Z)-2-methyl-N-pentoxyhex-4-yn-3-imine.
What is the SMILES notation for (Z)-2-methyl-N-pentoxyhex-4-yn-3-imine?
The canonical SMILES for (Z)-2-methyl-N-pentoxyhex-4-yn-3-imine is CC#C/C(=N\OCCCCC)C(C)C.
What is the InChIKey of (Z)-2-methyl-N-pentoxyhex-4-yn-3-imine?
The InChIKey is PQEQAXFPPVTRJE-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H21NO/c1-5-7-8-10-14-13-12(9-6-2)11(3)4/h11H,5,7-8,10H2,1-4H3/b13-12+.
What are the key properties of (Z)-2-methyl-N-pentoxyhex-4-yn-3-imine?
(Z)-2-methyl-N-pentoxyhex-4-yn-3-imine has a molecular weight of 195.31 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-N-pentoxyhex-4-yn-3-imine is sourced from PubChem (CID 58479371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).