N-butyl-2,6-dimethyl-10-methylidenedodeca-3,6,11-trien-1-imine

C19H31N — CID 91464755

IUPACN-butyl-2,6-dimethyl-10-methylidenedodeca-3,6,11-trien-1-imine
SMILESC=CC(=C)CCC=C(C)CC=CC(C)/C=N/CCCC
InChIInChI=1S/C19H31N/c1-6-8-15-20-16-19(5)14-10-13-18(4)12-9-11-17(3)7-2/h7,10,12,14,16,19H,2-3,6,8-9,11,13,15H2,1,4-5H3/b14-10?,18-12?,20-16+
InChIKeyZBCLIBJLLQVCTF-ARKCHTJFSA-N
MW273.46 g/mol
LogP5.91
Rot. Bonds11

About N-butyl-2,6-dimethyl-10-methylidenedodeca-3,6,11-trien-1-imine

N-butyl-2,6-dimethyl-10-methylidenedodeca-3,6,11-trien-1-imine (PubChem CID 91464755) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is N-butyl-2,6-dimethyl-10-methylidenedodeca-3,6,11-trien-1-imine.

Molecular Properties

Compound NameN-butyl-2,6-dimethyl-10-methylidenedodeca-3,6,11-trien-1-imine
PubChem CID91464755
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC NameN-butyl-2,6-dimethyl-10-methylidenedodeca-3,6,11-trien-1-imine
SMILESC=CC(=C)CCC=C(C)CC=CC(C)/C=N/CCCC
InChIInChI=1S/C19H31N/c1-6-8-15-20-16-19(5)14-10-13-18(4)12-9-11-17(3)7-2/h7,10,12,14,16,19H,2-3,6,8-9,11,13,15H2,1,4-5H3/b14-10?,18-12?,20-16+
InChIKeyZBCLIBJLLQVCTF-ARKCHTJFSA-N
XLogP5.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-butyl-2,6-dimethyl-10-methylidenedodeca-3,6,11-trien-1-imine?
The IUPAC name of N-butyl-2,6-dimethyl-10-methylidenedodeca-3,6,11-trien-1-imine (CID 91464755) is N-butyl-2,6-dimethyl-10-methylidenedodeca-3,6,11-trien-1-imine.
What is the SMILES notation for N-butyl-2,6-dimethyl-10-methylidenedodeca-3,6,11-trien-1-imine?
The canonical SMILES for N-butyl-2,6-dimethyl-10-methylidenedodeca-3,6,11-trien-1-imine is C=CC(=C)CCC=C(C)CC=CC(C)/C=N/CCCC.
What is the InChIKey of N-butyl-2,6-dimethyl-10-methylidenedodeca-3,6,11-trien-1-imine?
The InChIKey is ZBCLIBJLLQVCTF-ARKCHTJFSA-N. The full InChI is InChI=1S/C19H31N/c1-6-8-15-20-16-19(5)14-10-13-18(4)12-9-11-17(3)7-2/h7,10,12,14,16,19H,2-3,6,8-9,11,13,15H2,1,4-5H3/b14-10?,18-12?,20-16+.
What are the key properties of N-butyl-2,6-dimethyl-10-methylidenedodeca-3,6,11-trien-1-imine?
N-butyl-2,6-dimethyl-10-methylidenedodeca-3,6,11-trien-1-imine has a molecular weight of 273.46 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,6-dimethyl-10-methylidenedodeca-3,6,11-trien-1-imine is sourced from PubChem (CID 91464755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).