N-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-3-yl]methanimine

C12H19N — CID 129257202

IUPACN-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(/C=C\C)C(C)(C)C
InChIInChI=1S/C12H19N/c1-7-9-10(12(3,4)5)11(8-2)13-6/h7-9H,2,6H2,1,3-5H3/b9-7-,11-10+
InChIKeyYPOJFQNPXNYFMS-NKTIYDDZSA-N
MW177.29 g/mol
LogP3.75
Rot. Bonds3

About N-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-3-yl]methanimine

N-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-3-yl]methanimine (PubChem CID 129257202) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is N-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-3-yl]methanimine
PubChem CID129257202
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC NameN-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(/C=C\C)C(C)(C)C
InChIInChI=1S/C12H19N/c1-7-9-10(12(3,4)5)11(8-2)13-6/h7-9H,2,6H2,1,3-5H3/b9-7-,11-10+
InChIKeyYPOJFQNPXNYFMS-NKTIYDDZSA-N
XLogP3.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-3-yl]methanimine?
The IUPAC name of N-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-3-yl]methanimine (CID 129257202) is N-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-3-yl]methanimine.
What is the SMILES notation for N-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-3-yl]methanimine?
The canonical SMILES for N-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-3-yl]methanimine is C=C/C(N=C)=C(/C=C\C)C(C)(C)C.
What is the InChIKey of N-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-3-yl]methanimine?
The InChIKey is YPOJFQNPXNYFMS-NKTIYDDZSA-N. The full InChI is InChI=1S/C12H19N/c1-7-9-10(12(3,4)5)11(8-2)13-6/h7-9H,2,6H2,1,3-5H3/b9-7-,11-10+.
What are the key properties of N-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-3-yl]methanimine?
N-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-3-yl]methanimine has a molecular weight of 177.29 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-3-yl]methanimine is sourced from PubChem (CID 129257202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).