(3E)-3-methoxy-2-methyliminohexa-3,5-dien-1-ol

C8H13NO2 — CID 134394389

IUPAC(3E)-3-methoxy-2-methyliminohexa-3,5-dien-1-ol
SMILESC=C/C=C(OC)\C(CO)=N\C
InChIInChI=1S/C8H13NO2/c1-4-5-8(11-3)7(6-10)9-2/h4-5,10H,1,6H2,2-3H3/b8-5+,9-7+
InChIKeyHZCKJXMZXVWJBH-OCIXRKKMSA-N
MW155.20 g/mol
LogP0.77
Rot. Bonds4

About (3E)-3-methoxy-2-methyliminohexa-3,5-dien-1-ol

(3E)-3-methoxy-2-methyliminohexa-3,5-dien-1-ol (PubChem CID 134394389) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (3E)-3-methoxy-2-methyliminohexa-3,5-dien-1-ol.

Molecular Properties

Compound Name(3E)-3-methoxy-2-methyliminohexa-3,5-dien-1-ol
PubChem CID134394389
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(3E)-3-methoxy-2-methyliminohexa-3,5-dien-1-ol
SMILESC=C/C=C(OC)\C(CO)=N\C
InChIInChI=1S/C8H13NO2/c1-4-5-8(11-3)7(6-10)9-2/h4-5,10H,1,6H2,2-3H3/b8-5+,9-7+
InChIKeyHZCKJXMZXVWJBH-OCIXRKKMSA-N
XLogP0.77
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-methoxy-2-methyliminohexa-3,5-dien-1-ol?
The IUPAC name of (3E)-3-methoxy-2-methyliminohexa-3,5-dien-1-ol (CID 134394389) is (3E)-3-methoxy-2-methyliminohexa-3,5-dien-1-ol.
What is the SMILES notation for (3E)-3-methoxy-2-methyliminohexa-3,5-dien-1-ol?
The canonical SMILES for (3E)-3-methoxy-2-methyliminohexa-3,5-dien-1-ol is C=C/C=C(OC)\C(CO)=N\C.
What is the InChIKey of (3E)-3-methoxy-2-methyliminohexa-3,5-dien-1-ol?
The InChIKey is HZCKJXMZXVWJBH-OCIXRKKMSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-5-8(11-3)7(6-10)9-2/h4-5,10H,1,6H2,2-3H3/b8-5+,9-7+.
What are the key properties of (3E)-3-methoxy-2-methyliminohexa-3,5-dien-1-ol?
(3E)-3-methoxy-2-methyliminohexa-3,5-dien-1-ol has a molecular weight of 155.20 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-methoxy-2-methyliminohexa-3,5-dien-1-ol is sourced from PubChem (CID 134394389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).