3-pentoxyhexa-1,3,5-triene

C11H18O — CID 91325693

IUPAC3-pentoxyhexa-1,3,5-triene
SMILESC=CC=C(C=C)OCCCCC
InChIInChI=1S/C11H18O/c1-4-7-8-10-12-11(6-3)9-5-2/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyNBLGLUGLTKSTJR-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.45
Rot. Bonds7

About 3-pentoxyhexa-1,3,5-triene

3-pentoxyhexa-1,3,5-triene (PubChem CID 91325693) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3-pentoxyhexa-1,3,5-triene.

Molecular Properties

Compound Name3-pentoxyhexa-1,3,5-triene
PubChem CID91325693
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3-pentoxyhexa-1,3,5-triene
SMILESC=CC=C(C=C)OCCCCC
InChIInChI=1S/C11H18O/c1-4-7-8-10-12-11(6-3)9-5-2/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyNBLGLUGLTKSTJR-UHFFFAOYSA-N
XLogP3.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-pentoxyhexa-1,3,5-triene?
The IUPAC name of 3-pentoxyhexa-1,3,5-triene (CID 91325693) is 3-pentoxyhexa-1,3,5-triene.
What is the SMILES notation for 3-pentoxyhexa-1,3,5-triene?
The canonical SMILES for 3-pentoxyhexa-1,3,5-triene is C=CC=C(C=C)OCCCCC.
What is the InChIKey of 3-pentoxyhexa-1,3,5-triene?
The InChIKey is NBLGLUGLTKSTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-4-7-8-10-12-11(6-3)9-5-2/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of 3-pentoxyhexa-1,3,5-triene?
3-pentoxyhexa-1,3,5-triene has a molecular weight of 166.26 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentoxyhexa-1,3,5-triene is sourced from PubChem (CID 91325693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).