bis[(3Z)-hexa-1,3,5-trien-2-yl]boranyl formate

C13H15BO2 — CID 143940912

IUPACbis[(3Z)-hexa-1,3,5-trien-2-yl]boranyl formate
SMILESC=C/C=C\C(=C)B(OC=O)C(=C)/C=C\C=C
InChIInChI=1S/C13H15BO2/c1-5-7-9-12(3)14(16-11-15)13(4)10-8-6-2/h5-11H,1-4H2/b9-7-,10-8-
InChIKeyGNXWTJFPUAXQNU-XOHWUJONSA-N
MW214.07 g/mol
LogP2.83
Rot. Bonds8

About bis[(3Z)-hexa-1,3,5-trien-2-yl]boranyl formate

bis[(3Z)-hexa-1,3,5-trien-2-yl]boranyl formate (PubChem CID 143940912) has the molecular formula C13H15BO2 and a molecular weight of 214.07 g/mol. Its IUPAC name is bis[(3Z)-hexa-1,3,5-trien-2-yl]boranyl formate.

Molecular Properties

Compound Namebis[(3Z)-hexa-1,3,5-trien-2-yl]boranyl formate
PubChem CID143940912
Molecular FormulaC13H15BO2
Molecular Weight214.07 g/mol
Exact Mass214.12
IUPAC Namebis[(3Z)-hexa-1,3,5-trien-2-yl]boranyl formate
SMILESC=C/C=C\C(=C)B(OC=O)C(=C)/C=C\C=C
InChIInChI=1S/C13H15BO2/c1-5-7-9-12(3)14(16-11-15)13(4)10-8-6-2/h5-11H,1-4H2/b9-7-,10-8-
InChIKeyGNXWTJFPUAXQNU-XOHWUJONSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.07
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis[(3Z)-hexa-1,3,5-trien-2-yl]boranyl 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 bis[(3Z)-hexa-1,3,5-trien-2-yl]boranyl formate?
The IUPAC name of bis[(3Z)-hexa-1,3,5-trien-2-yl]boranyl formate (CID 143940912) is bis[(3Z)-hexa-1,3,5-trien-2-yl]boranyl formate.
What is the SMILES notation for bis[(3Z)-hexa-1,3,5-trien-2-yl]boranyl formate?
The canonical SMILES for bis[(3Z)-hexa-1,3,5-trien-2-yl]boranyl formate is C=C/C=C\C(=C)B(OC=O)C(=C)/C=C\C=C.
What is the InChIKey of bis[(3Z)-hexa-1,3,5-trien-2-yl]boranyl formate?
The InChIKey is GNXWTJFPUAXQNU-XOHWUJONSA-N. The full InChI is InChI=1S/C13H15BO2/c1-5-7-9-12(3)14(16-11-15)13(4)10-8-6-2/h5-11H,1-4H2/b9-7-,10-8-.
What are the key properties of bis[(3Z)-hexa-1,3,5-trien-2-yl]boranyl formate?
bis[(3Z)-hexa-1,3,5-trien-2-yl]boranyl formate has a molecular weight of 214.07 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3Z)-hexa-1,3,5-trien-2-yl]boranyl formate is sourced from PubChem (CID 143940912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).