(1Z,3E)-3-butoxy-1-nitrosohexa-1,3,5-triene

C10H15NO2 — CID 89366755

IUPAC(1Z,3E)-3-butoxy-1-nitrosohexa-1,3,5-triene
SMILESC=C/C=C(\C=C/N=O)OCCCC
InChIInChI=1S/C10H15NO2/c1-3-5-9-13-10(6-4-2)7-8-11-12/h4,6-8H,2-3,5,9H2,1H3/b8-7-,10-6+
InChIKeyQHFAWGLCRMLNFD-SDHBEMGISA-N
MW181.24 g/mol
LogP3.15
Rot. Bonds7

About (1Z,3E)-3-butoxy-1-nitrosohexa-1,3,5-triene

(1Z,3E)-3-butoxy-1-nitrosohexa-1,3,5-triene (PubChem CID 89366755) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is (1Z,3E)-3-butoxy-1-nitrosohexa-1,3,5-triene.

Molecular Properties

Compound Name(1Z,3E)-3-butoxy-1-nitrosohexa-1,3,5-triene
PubChem CID89366755
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name(1Z,3E)-3-butoxy-1-nitrosohexa-1,3,5-triene
SMILESC=C/C=C(\C=C/N=O)OCCCC
InChIInChI=1S/C10H15NO2/c1-3-5-9-13-10(6-4-2)7-8-11-12/h4,6-8H,2-3,5,9H2,1H3/b8-7-,10-6+
InChIKeyQHFAWGLCRMLNFD-SDHBEMGISA-N
XLogP3.15
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-butoxy-1-nitrosohexa-1,3,5-triene?
The IUPAC name of (1Z,3E)-3-butoxy-1-nitrosohexa-1,3,5-triene (CID 89366755) is (1Z,3E)-3-butoxy-1-nitrosohexa-1,3,5-triene.
What is the SMILES notation for (1Z,3E)-3-butoxy-1-nitrosohexa-1,3,5-triene?
The canonical SMILES for (1Z,3E)-3-butoxy-1-nitrosohexa-1,3,5-triene is C=C/C=C(\C=C/N=O)OCCCC.
What is the InChIKey of (1Z,3E)-3-butoxy-1-nitrosohexa-1,3,5-triene?
The InChIKey is QHFAWGLCRMLNFD-SDHBEMGISA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-5-9-13-10(6-4-2)7-8-11-12/h4,6-8H,2-3,5,9H2,1H3/b8-7-,10-6+.
What are the key properties of (1Z,3E)-3-butoxy-1-nitrosohexa-1,3,5-triene?
(1Z,3E)-3-butoxy-1-nitrosohexa-1,3,5-triene has a molecular weight of 181.24 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-butoxy-1-nitrosohexa-1,3,5-triene is sourced from PubChem (CID 89366755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).