(1E,3E)-3,7-dimethyl-1-nitrosoocta-1,3,6-triene

C10H15NO — CID 87946005

IUPAC(1E,3E)-3,7-dimethyl-1-nitrosoocta-1,3,6-triene
SMILESCC(C)=CC/C=C(C)/C=C/N=O
InChIInChI=1S/C10H15NO/c1-9(2)5-4-6-10(3)7-8-11-12/h5-8H,4H2,1-3H3/b8-7+,10-6+
InChIKeyQRWUVQWIBRMGNG-IQXTZUCASA-N
MW165.24 g/mol
LogP3.57
Rot. Bonds4

About (1E,3E)-3,7-dimethyl-1-nitrosoocta-1,3,6-triene

(1E,3E)-3,7-dimethyl-1-nitrosoocta-1,3,6-triene (PubChem CID 87946005) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (1E,3E)-3,7-dimethyl-1-nitrosoocta-1,3,6-triene.

Molecular Properties

Compound Name(1E,3E)-3,7-dimethyl-1-nitrosoocta-1,3,6-triene
PubChem CID87946005
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(1E,3E)-3,7-dimethyl-1-nitrosoocta-1,3,6-triene
SMILESCC(C)=CC/C=C(C)/C=C/N=O
InChIInChI=1S/C10H15NO/c1-9(2)5-4-6-10(3)7-8-11-12/h5-8H,4H2,1-3H3/b8-7+,10-6+
InChIKeyQRWUVQWIBRMGNG-IQXTZUCASA-N
XLogP3.57
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-3,7-dimethyl-1-nitrosoocta-1,3,6-triene?
The IUPAC name of (1E,3E)-3,7-dimethyl-1-nitrosoocta-1,3,6-triene (CID 87946005) is (1E,3E)-3,7-dimethyl-1-nitrosoocta-1,3,6-triene.
What is the SMILES notation for (1E,3E)-3,7-dimethyl-1-nitrosoocta-1,3,6-triene?
The canonical SMILES for (1E,3E)-3,7-dimethyl-1-nitrosoocta-1,3,6-triene is CC(C)=CC/C=C(C)/C=C/N=O.
What is the InChIKey of (1E,3E)-3,7-dimethyl-1-nitrosoocta-1,3,6-triene?
The InChIKey is QRWUVQWIBRMGNG-IQXTZUCASA-N. The full InChI is InChI=1S/C10H15NO/c1-9(2)5-4-6-10(3)7-8-11-12/h5-8H,4H2,1-3H3/b8-7+,10-6+.
What are the key properties of (1E,3E)-3,7-dimethyl-1-nitrosoocta-1,3,6-triene?
(1E,3E)-3,7-dimethyl-1-nitrosoocta-1,3,6-triene has a molecular weight of 165.24 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-3,7-dimethyl-1-nitrosoocta-1,3,6-triene is sourced from PubChem (CID 87946005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).