[(3Z)-5-methylidene-7-oxohepta-1,3-dien-2-yl]azanium

C8H12NO+ — CID 143526016

IUPAC[(3Z)-5-methylidene-7-oxohepta-1,3-dien-2-yl]azanium
SMILESC=C([NH3+])/C=C\C(=C)CC=O
InChIInChI=1S/C8H11NO/c1-7(5-6-10)3-4-8(2)9/h3-4,6H,1-2,5,9H2/p+1/b4-3-
InChIKeyZENURXLFZUDTMS-ARJAWSKDSA-O
MW138.19 g/mol
LogP0.44
Rot. Bonds4

About [(3Z)-5-methylidene-7-oxohepta-1,3-dien-2-yl]azanium

[(3Z)-5-methylidene-7-oxohepta-1,3-dien-2-yl]azanium (PubChem CID 143526016) has the molecular formula C8H12NO+ and a molecular weight of 138.19 g/mol. Its IUPAC name is [(3Z)-5-methylidene-7-oxohepta-1,3-dien-2-yl]azanium.

Molecular Properties

Compound Name[(3Z)-5-methylidene-7-oxohepta-1,3-dien-2-yl]azanium
PubChem CID143526016
Molecular FormulaC8H12NO+
Molecular Weight138.19 g/mol
Exact Mass138.09
IUPAC Name[(3Z)-5-methylidene-7-oxohepta-1,3-dien-2-yl]azanium
SMILESC=C([NH3+])/C=C\C(=C)CC=O
InChIInChI=1S/C8H11NO/c1-7(5-6-10)3-4-8(2)9/h3-4,6H,1-2,5,9H2/p+1/b4-3-
InChIKeyZENURXLFZUDTMS-ARJAWSKDSA-O
XLogP0.44
TPSA44.71 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-5-methylidene-7-oxohepta-1,3-dien-2-yl]azanium?
The IUPAC name of [(3Z)-5-methylidene-7-oxohepta-1,3-dien-2-yl]azanium (CID 143526016) is [(3Z)-5-methylidene-7-oxohepta-1,3-dien-2-yl]azanium.
What is the SMILES notation for [(3Z)-5-methylidene-7-oxohepta-1,3-dien-2-yl]azanium?
The canonical SMILES for [(3Z)-5-methylidene-7-oxohepta-1,3-dien-2-yl]azanium is C=C([NH3+])/C=C\C(=C)CC=O.
What is the InChIKey of [(3Z)-5-methylidene-7-oxohepta-1,3-dien-2-yl]azanium?
The InChIKey is ZENURXLFZUDTMS-ARJAWSKDSA-O. The full InChI is InChI=1S/C8H11NO/c1-7(5-6-10)3-4-8(2)9/h3-4,6H,1-2,5,9H2/p+1/b4-3-.
What are the key properties of [(3Z)-5-methylidene-7-oxohepta-1,3-dien-2-yl]azanium?
[(3Z)-5-methylidene-7-oxohepta-1,3-dien-2-yl]azanium has a molecular weight of 138.19 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-5-methylidene-7-oxohepta-1,3-dien-2-yl]azanium is sourced from PubChem (CID 143526016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).