hexa-1,3,5-trienyl formate

C7H8O2 — CID 172997417

IUPAChexa-1,3,5-trienyl formate
SMILESC=CC=CC=COC=O
InChIInChI=1S/C7H8O2/c1-2-3-4-5-6-9-7-8/h2-7H,1H2
InChIKeyMGRVXXFLPASPHD-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.42
Rot. Bonds4

About hexa-1,3,5-trienyl formate

hexa-1,3,5-trienyl formate (PubChem CID 172997417) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is hexa-1,3,5-trienyl formate.

Molecular Properties

Compound Namehexa-1,3,5-trienyl formate
PubChem CID172997417
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Namehexa-1,3,5-trienyl formate
SMILESC=CC=CC=COC=O
InChIInChI=1S/C7H8O2/c1-2-3-4-5-6-9-7-8/h2-7H,1H2
InChIKeyMGRVXXFLPASPHD-UHFFFAOYSA-N
XLogP1.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hexa-1,3,5-trienyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexa-1,3,5-trienyl formate?
The IUPAC name of hexa-1,3,5-trienyl formate (CID 172997417) is hexa-1,3,5-trienyl formate.
What is the SMILES notation for hexa-1,3,5-trienyl formate?
The canonical SMILES for hexa-1,3,5-trienyl formate is C=CC=CC=COC=O.
What is the InChIKey of hexa-1,3,5-trienyl formate?
The InChIKey is MGRVXXFLPASPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-2-3-4-5-6-9-7-8/h2-7H,1H2.
What are the key properties of hexa-1,3,5-trienyl formate?
hexa-1,3,5-trienyl formate has a molecular weight of 124.14 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,3,5-trienyl formate is sourced from PubChem (CID 172997417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).