N-[(3E,5E)-5-methoxy-4-(methoxymethyl)hepta-1,3,5-trien-3-yl]methanimine

C11H17NO2 — CID 129189991

IUPACN-[(3E,5E)-5-methoxy-4-(methoxymethyl)hepta-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(COC)\C(=C/C)OC
InChIInChI=1S/C11H17NO2/c1-6-10(12-3)9(8-13-4)11(7-2)14-5/h6-7H,1,3,8H2,2,4-5H3/b10-9+,11-7+
InChIKeyUGXPJSRVASDWJV-FVSXOECNSA-N
MW195.26 g/mol
LogP2.32
Rot. Bonds6

About N-[(3E,5E)-5-methoxy-4-(methoxymethyl)hepta-1,3,5-trien-3-yl]methanimine

N-[(3E,5E)-5-methoxy-4-(methoxymethyl)hepta-1,3,5-trien-3-yl]methanimine (PubChem CID 129189991) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is N-[(3E,5E)-5-methoxy-4-(methoxymethyl)hepta-1,3,5-trien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(3E,5E)-5-methoxy-4-(methoxymethyl)hepta-1,3,5-trien-3-yl]methanimine
PubChem CID129189991
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC NameN-[(3E,5E)-5-methoxy-4-(methoxymethyl)hepta-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(COC)\C(=C/C)OC
InChIInChI=1S/C11H17NO2/c1-6-10(12-3)9(8-13-4)11(7-2)14-5/h6-7H,1,3,8H2,2,4-5H3/b10-9+,11-7+
InChIKeyUGXPJSRVASDWJV-FVSXOECNSA-N
XLogP2.32
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.32
H-Bond Donors ≤ 50
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 N-[(3E,5E)-5-methoxy-4-(methoxymethyl)hepta-1,3,5-trien-3-yl]methanimine?
The IUPAC name of N-[(3E,5E)-5-methoxy-4-(methoxymethyl)hepta-1,3,5-trien-3-yl]methanimine (CID 129189991) is N-[(3E,5E)-5-methoxy-4-(methoxymethyl)hepta-1,3,5-trien-3-yl]methanimine.
What is the SMILES notation for N-[(3E,5E)-5-methoxy-4-(methoxymethyl)hepta-1,3,5-trien-3-yl]methanimine?
The canonical SMILES for N-[(3E,5E)-5-methoxy-4-(methoxymethyl)hepta-1,3,5-trien-3-yl]methanimine is C=C/C(N=C)=C(COC)\C(=C/C)OC.
What is the InChIKey of N-[(3E,5E)-5-methoxy-4-(methoxymethyl)hepta-1,3,5-trien-3-yl]methanimine?
The InChIKey is UGXPJSRVASDWJV-FVSXOECNSA-N. The full InChI is InChI=1S/C11H17NO2/c1-6-10(12-3)9(8-13-4)11(7-2)14-5/h6-7H,1,3,8H2,2,4-5H3/b10-9+,11-7+.
What are the key properties of N-[(3E,5E)-5-methoxy-4-(methoxymethyl)hepta-1,3,5-trien-3-yl]methanimine?
N-[(3E,5E)-5-methoxy-4-(methoxymethyl)hepta-1,3,5-trien-3-yl]methanimine has a molecular weight of 195.26 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-5-methoxy-4-(methoxymethyl)hepta-1,3,5-trien-3-yl]methanimine is sourced from PubChem (CID 129189991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).