(1E,4Z,6E)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-3-methylidene-1-nitroocta-1,4,6-triene

C16H19NO3 — CID 146188467

IUPAC(1E,4Z,6E)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-3-methylidene-1-nitroocta-1,4,6-triene
SMILESC=C(/C=C\C(=C/C)OC(=C)/C=C\C=C/C)/C=C/[N+](=O)[O-]
InChIInChI=1S/C16H19NO3/c1-5-7-8-9-15(4)20-16(6-2)11-10-14(3)12-13-17(18)19/h5-13H,3-4H2,1-2H3/b7-5-,9-8-,11-10-,13-12+,16-6+
InChIKeyFGSOYEBAGZSTQB-PDUAAGAESA-N
MW273.33 g/mol
LogP4.46
Rot. Bonds8

About (1E,4Z,6E)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-3-methylidene-1-nitroocta-1,4,6-triene

(1E,4Z,6E)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-3-methylidene-1-nitroocta-1,4,6-triene (PubChem CID 146188467) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (1E,4Z,6E)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-3-methylidene-1-nitroocta-1,4,6-triene.

Molecular Properties

Compound Name(1E,4Z,6E)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-3-methylidene-1-nitroocta-1,4,6-triene
PubChem CID146188467
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(1E,4Z,6E)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-3-methylidene-1-nitroocta-1,4,6-triene
SMILESC=C(/C=C\C(=C/C)OC(=C)/C=C\C=C/C)/C=C/[N+](=O)[O-]
InChIInChI=1S/C16H19NO3/c1-5-7-8-9-15(4)20-16(6-2)11-10-14(3)12-13-17(18)19/h5-13H,3-4H2,1-2H3/b7-5-,9-8-,11-10-,13-12+,16-6+
InChIKeyFGSOYEBAGZSTQB-PDUAAGAESA-N
XLogP4.46
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-3-methylidene-1-nitroocta-1,4,6-triene?
The IUPAC name of (1E,4Z,6E)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-3-methylidene-1-nitroocta-1,4,6-triene (CID 146188467) is (1E,4Z,6E)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-3-methylidene-1-nitroocta-1,4,6-triene.
What is the SMILES notation for (1E,4Z,6E)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-3-methylidene-1-nitroocta-1,4,6-triene?
The canonical SMILES for (1E,4Z,6E)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-3-methylidene-1-nitroocta-1,4,6-triene is C=C(/C=C\C(=C/C)OC(=C)/C=C\C=C/C)/C=C/[N+](=O)[O-].
What is the InChIKey of (1E,4Z,6E)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-3-methylidene-1-nitroocta-1,4,6-triene?
The InChIKey is FGSOYEBAGZSTQB-PDUAAGAESA-N. The full InChI is InChI=1S/C16H19NO3/c1-5-7-8-9-15(4)20-16(6-2)11-10-14(3)12-13-17(18)19/h5-13H,3-4H2,1-2H3/b7-5-,9-8-,11-10-,13-12+,16-6+.
What are the key properties of (1E,4Z,6E)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-3-methylidene-1-nitroocta-1,4,6-triene?
(1E,4Z,6E)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-3-methylidene-1-nitroocta-1,4,6-triene has a molecular weight of 273.33 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxy-3-methylidene-1-nitroocta-1,4,6-triene is sourced from PubChem (CID 146188467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).