ethane;N-[(2E)-3-methoxypenta-2,4-dien-2-yl]methanimine

C9H17NO — CID 143976519

IUPACethane;N-[(2E)-3-methoxypenta-2,4-dien-2-yl]methanimine
SMILESC=C/C(OC)=C(/C)N=C.CC
InChIInChI=1S/C7H11NO.C2H6/c1-5-7(9-4)6(2)8-3;1-2/h5H,1,3H2,2,4H3;1-2H3/b7-6+;
InChIKeyNPVNWIOBRADPLJ-UHDJGPCESA-N
MW155.24 g/mol
LogP2.78
Rot. Bonds3

About ethane;N-[(2E)-3-methoxypenta-2,4-dien-2-yl]methanimine

ethane;N-[(2E)-3-methoxypenta-2,4-dien-2-yl]methanimine (PubChem CID 143976519) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is ethane;N-[(2E)-3-methoxypenta-2,4-dien-2-yl]methanimine.

Molecular Properties

Compound Nameethane;N-[(2E)-3-methoxypenta-2,4-dien-2-yl]methanimine
PubChem CID143976519
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Nameethane;N-[(2E)-3-methoxypenta-2,4-dien-2-yl]methanimine
SMILESC=C/C(OC)=C(/C)N=C.CC
InChIInChI=1S/C7H11NO.C2H6/c1-5-7(9-4)6(2)8-3;1-2/h5H,1,3H2,2,4H3;1-2H3/b7-6+;
InChIKeyNPVNWIOBRADPLJ-UHDJGPCESA-N
XLogP2.78
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.78
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-[(2E)-3-methoxypenta-2,4-dien-2-yl]methanimine?
The IUPAC name of ethane;N-[(2E)-3-methoxypenta-2,4-dien-2-yl]methanimine (CID 143976519) is ethane;N-[(2E)-3-methoxypenta-2,4-dien-2-yl]methanimine.
What is the SMILES notation for ethane;N-[(2E)-3-methoxypenta-2,4-dien-2-yl]methanimine?
The canonical SMILES for ethane;N-[(2E)-3-methoxypenta-2,4-dien-2-yl]methanimine is C=C/C(OC)=C(/C)N=C.CC.
What is the InChIKey of ethane;N-[(2E)-3-methoxypenta-2,4-dien-2-yl]methanimine?
The InChIKey is NPVNWIOBRADPLJ-UHDJGPCESA-N. The full InChI is InChI=1S/C7H11NO.C2H6/c1-5-7(9-4)6(2)8-3;1-2/h5H,1,3H2,2,4H3;1-2H3/b7-6+;.
What are the key properties of ethane;N-[(2E)-3-methoxypenta-2,4-dien-2-yl]methanimine?
ethane;N-[(2E)-3-methoxypenta-2,4-dien-2-yl]methanimine has a molecular weight of 155.24 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2E)-3-methoxypenta-2,4-dien-2-yl]methanimine is sourced from PubChem (CID 143976519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).