(3E)-4-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]hexa-3,5-dien-1-imine

C12H17NO — CID 154939520

IUPAC(3E)-4-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]hexa-3,5-dien-1-imine
SMILESC=C/C(=C\C/C=N/C=C\C(=C)C)OC
InChIInChI=1S/C12H17NO/c1-5-12(14-4)7-6-9-13-10-8-11(2)3/h5,7-10H,1-2,6H2,3-4H3/b10-8-,12-7+,13-9+
InChIKeyNHUIMHOOHSQWKI-JAAGJCORSA-N
MW191.27 g/mol
LogP3.25
Rot. Bonds6

About (3E)-4-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]hexa-3,5-dien-1-imine

(3E)-4-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]hexa-3,5-dien-1-imine (PubChem CID 154939520) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (3E)-4-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]hexa-3,5-dien-1-imine.

Molecular Properties

Compound Name(3E)-4-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]hexa-3,5-dien-1-imine
PubChem CID154939520
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(3E)-4-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]hexa-3,5-dien-1-imine
SMILESC=C/C(=C\C/C=N/C=C\C(=C)C)OC
InChIInChI=1S/C12H17NO/c1-5-12(14-4)7-6-9-13-10-8-11(2)3/h5,7-10H,1-2,6H2,3-4H3/b10-8-,12-7+,13-9+
InChIKeyNHUIMHOOHSQWKI-JAAGJCORSA-N
XLogP3.25
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (3E)-4-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]hexa-3,5-dien-1-imine?
The IUPAC name of (3E)-4-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]hexa-3,5-dien-1-imine (CID 154939520) is (3E)-4-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]hexa-3,5-dien-1-imine.
What is the SMILES notation for (3E)-4-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]hexa-3,5-dien-1-imine?
The canonical SMILES for (3E)-4-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]hexa-3,5-dien-1-imine is C=C/C(=C\C/C=N/C=C\C(=C)C)OC.
What is the InChIKey of (3E)-4-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]hexa-3,5-dien-1-imine?
The InChIKey is NHUIMHOOHSQWKI-JAAGJCORSA-N. The full InChI is InChI=1S/C12H17NO/c1-5-12(14-4)7-6-9-13-10-8-11(2)3/h5,7-10H,1-2,6H2,3-4H3/b10-8-,12-7+,13-9+.
What are the key properties of (3E)-4-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]hexa-3,5-dien-1-imine?
(3E)-4-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]hexa-3,5-dien-1-imine has a molecular weight of 191.27 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]hexa-3,5-dien-1-imine is sourced from PubChem (CID 154939520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).