(2Z)-3-ethyl-5-methoxyperoxypenta-2,4-dien-1-imine

C8H13NO3 — CID 143200719

IUPAC(2Z)-3-ethyl-5-methoxyperoxypenta-2,4-dien-1-imine
SMILES[H]/N=C/C=C(\C=COOOC)CC
InChIInChI=1S/C8H13NO3/c1-3-8(4-6-9)5-7-11-12-10-2/h4-7,9H,3H2,1-2H3/b7-5?,8-4-,9-6+
InChIKeyYXAFMEFOTYJSEZ-PNTACOGXSA-N
MW171.20 g/mol
LogP2.00
Rot. Bonds6

About (2Z)-3-ethyl-5-methoxyperoxypenta-2,4-dien-1-imine

(2Z)-3-ethyl-5-methoxyperoxypenta-2,4-dien-1-imine (PubChem CID 143200719) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (2Z)-3-ethyl-5-methoxyperoxypenta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z)-3-ethyl-5-methoxyperoxypenta-2,4-dien-1-imine
PubChem CID143200719
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(2Z)-3-ethyl-5-methoxyperoxypenta-2,4-dien-1-imine
SMILES[H]/N=C/C=C(\C=COOOC)CC
InChIInChI=1S/C8H13NO3/c1-3-8(4-6-9)5-7-11-12-10-2/h4-7,9H,3H2,1-2H3/b7-5?,8-4-,9-6+
InChIKeyYXAFMEFOTYJSEZ-PNTACOGXSA-N
XLogP2.00
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-5-methoxyperoxypenta-2,4-dien-1-imine?
The IUPAC name of (2Z)-3-ethyl-5-methoxyperoxypenta-2,4-dien-1-imine (CID 143200719) is (2Z)-3-ethyl-5-methoxyperoxypenta-2,4-dien-1-imine.
What is the SMILES notation for (2Z)-3-ethyl-5-methoxyperoxypenta-2,4-dien-1-imine?
The canonical SMILES for (2Z)-3-ethyl-5-methoxyperoxypenta-2,4-dien-1-imine is [H]/N=C/C=C(\C=COOOC)CC.
What is the InChIKey of (2Z)-3-ethyl-5-methoxyperoxypenta-2,4-dien-1-imine?
The InChIKey is YXAFMEFOTYJSEZ-PNTACOGXSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-8(4-6-9)5-7-11-12-10-2/h4-7,9H,3H2,1-2H3/b7-5?,8-4-,9-6+.
What are the key properties of (2Z)-3-ethyl-5-methoxyperoxypenta-2,4-dien-1-imine?
(2Z)-3-ethyl-5-methoxyperoxypenta-2,4-dien-1-imine has a molecular weight of 171.20 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-5-methoxyperoxypenta-2,4-dien-1-imine is sourced from PubChem (CID 143200719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).