(Z)-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-2-methylbut-2-en-1-imine

C13H17N — CID 166829969

IUPAC(Z)-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-2-methylbut-2-en-1-imine
SMILESC=C/C=C(\C=C)C(=C)/N=C\C(C)=C/C
InChIInChI=1S/C13H17N/c1-6-9-13(8-3)12(5)14-10-11(4)7-2/h6-10H,1,3,5H2,2,4H3/b11-7-,13-9+,14-10+
InChIKeyQVOYYIKBSANNOY-FYPKJBHBSA-N
MW187.29 g/mol
LogP3.84
Rot. Bonds5

About (Z)-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-2-methylbut-2-en-1-imine

(Z)-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-2-methylbut-2-en-1-imine (PubChem CID 166829969) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (Z)-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-2-methylbut-2-en-1-imine.

Molecular Properties

Compound Name(Z)-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-2-methylbut-2-en-1-imine
PubChem CID166829969
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(Z)-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-2-methylbut-2-en-1-imine
SMILESC=C/C=C(\C=C)C(=C)/N=C\C(C)=C/C
InChIInChI=1S/C13H17N/c1-6-9-13(8-3)12(5)14-10-11(4)7-2/h6-10H,1,3,5H2,2,4H3/b11-7-,13-9+,14-10+
InChIKeyQVOYYIKBSANNOY-FYPKJBHBSA-N
XLogP3.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.84
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 (Z)-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-2-methylbut-2-en-1-imine?
The IUPAC name of (Z)-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-2-methylbut-2-en-1-imine (CID 166829969) is (Z)-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-2-methylbut-2-en-1-imine.
What is the SMILES notation for (Z)-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-2-methylbut-2-en-1-imine?
The canonical SMILES for (Z)-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-2-methylbut-2-en-1-imine is C=C/C=C(\C=C)C(=C)/N=C\C(C)=C/C.
What is the InChIKey of (Z)-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-2-methylbut-2-en-1-imine?
The InChIKey is QVOYYIKBSANNOY-FYPKJBHBSA-N. The full InChI is InChI=1S/C13H17N/c1-6-9-13(8-3)12(5)14-10-11(4)7-2/h6-10H,1,3,5H2,2,4H3/b11-7-,13-9+,14-10+.
What are the key properties of (Z)-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-2-methylbut-2-en-1-imine?
(Z)-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-2-methylbut-2-en-1-imine has a molecular weight of 187.29 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-2-methylbut-2-en-1-imine is sourced from PubChem (CID 166829969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).