ethane;N-[(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-yl]methanimine

C13H25NO — CID 143256194

IUPACethane;N-[(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-yl]methanimine
SMILESC=N/C(=C/C(=C)C)C(=C)OC.CC.CC
InChIInChI=1S/C9H13NO.2C2H6/c1-7(2)6-9(10-4)8(3)11-5;2*1-2/h6H,1,3-4H2,2,5H3;2*1-2H3/b9-6+;;
InChIKeyAKJCWRMCAWXEDF-SWSRPJROSA-N
MW211.35 g/mol
LogP4.36
Rot. Bonds4

About ethane;N-[(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-yl]methanimine

ethane;N-[(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-yl]methanimine (PubChem CID 143256194) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is ethane;N-[(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-yl]methanimine.

Molecular Properties

Compound Nameethane;N-[(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-yl]methanimine
PubChem CID143256194
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Nameethane;N-[(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-yl]methanimine
SMILESC=N/C(=C/C(=C)C)C(=C)OC.CC.CC
InChIInChI=1S/C9H13NO.2C2H6/c1-7(2)6-9(10-4)8(3)11-5;2*1-2/h6H,1,3-4H2,2,5H3;2*1-2H3/b9-6+;;
InChIKeyAKJCWRMCAWXEDF-SWSRPJROSA-N
XLogP4.36
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 54.36
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 ethane;N-[(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-yl]methanimine?
The IUPAC name of ethane;N-[(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-yl]methanimine (CID 143256194) is ethane;N-[(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-yl]methanimine.
What is the SMILES notation for ethane;N-[(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-yl]methanimine?
The canonical SMILES for ethane;N-[(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-yl]methanimine is C=N/C(=C/C(=C)C)C(=C)OC.CC.CC.
What is the InChIKey of ethane;N-[(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-yl]methanimine?
The InChIKey is AKJCWRMCAWXEDF-SWSRPJROSA-N. The full InChI is InChI=1S/C9H13NO.2C2H6/c1-7(2)6-9(10-4)8(3)11-5;2*1-2/h6H,1,3-4H2,2,5H3;2*1-2H3/b9-6+;;.
What are the key properties of ethane;N-[(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-yl]methanimine?
ethane;N-[(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-yl]methanimine has a molecular weight of 211.35 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-yl]methanimine is sourced from PubChem (CID 143256194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).