N-[(3E)-4-methoxypenta-1,3-dien-2-yl]ethanimine

C8H13NO — CID 123550086

IUPACN-[(3E)-4-methoxypenta-1,3-dien-2-yl]ethanimine
SMILESC=C(/C=C(\C)OC)/N=C/C
InChIInChI=1S/C8H13NO/c1-5-9-7(2)6-8(3)10-4/h5-6H,2H2,1,3-4H3/b8-6+,9-5+
InChIKeyBALLCUWSNDZHEB-RFSWUZDDSA-N
MW139.20 g/mol
LogP2.14
Rot. Bonds3

About N-[(3E)-4-methoxypenta-1,3-dien-2-yl]ethanimine

N-[(3E)-4-methoxypenta-1,3-dien-2-yl]ethanimine (PubChem CID 123550086) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is N-[(3E)-4-methoxypenta-1,3-dien-2-yl]ethanimine.

Molecular Properties

Compound NameN-[(3E)-4-methoxypenta-1,3-dien-2-yl]ethanimine
PubChem CID123550086
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC NameN-[(3E)-4-methoxypenta-1,3-dien-2-yl]ethanimine
SMILESC=C(/C=C(\C)OC)/N=C/C
InChIInChI=1S/C8H13NO/c1-5-9-7(2)6-8(3)10-4/h5-6H,2H2,1,3-4H3/b8-6+,9-5+
InChIKeyBALLCUWSNDZHEB-RFSWUZDDSA-N
XLogP2.14
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 52.14
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 N-[(3E)-4-methoxypenta-1,3-dien-2-yl]ethanimine?
The IUPAC name of N-[(3E)-4-methoxypenta-1,3-dien-2-yl]ethanimine (CID 123550086) is N-[(3E)-4-methoxypenta-1,3-dien-2-yl]ethanimine.
What is the SMILES notation for N-[(3E)-4-methoxypenta-1,3-dien-2-yl]ethanimine?
The canonical SMILES for N-[(3E)-4-methoxypenta-1,3-dien-2-yl]ethanimine is C=C(/C=C(\C)OC)/N=C/C.
What is the InChIKey of N-[(3E)-4-methoxypenta-1,3-dien-2-yl]ethanimine?
The InChIKey is BALLCUWSNDZHEB-RFSWUZDDSA-N. The full InChI is InChI=1S/C8H13NO/c1-5-9-7(2)6-8(3)10-4/h5-6H,2H2,1,3-4H3/b8-6+,9-5+.
What are the key properties of N-[(3E)-4-methoxypenta-1,3-dien-2-yl]ethanimine?
N-[(3E)-4-methoxypenta-1,3-dien-2-yl]ethanimine has a molecular weight of 139.20 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-methoxypenta-1,3-dien-2-yl]ethanimine is sourced from PubChem (CID 123550086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).