ethane;[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-methylborane

C19H33BO2 — CID 142048530

IUPACethane;[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-methylborane
SMILESC=C/C=C(\C=C/C)OB(C)O/C(C=C)=C/C=C\C.CC.CC
InChIInChI=1S/C15H21BO2.2C2H6/c1-6-10-13-14(9-4)17-16(5)18-15(11-7-2)12-8-3;2*1-2/h6-13H,2,4H2,1,3,5H3;2*1-2H3/b10-6-,12-8-,14-13+,15-11+;;
InChIKeyTZWDOCZLZBTODM-ULGDJYQDSA-N
MW304.28 g/mol
LogP6.48
Rot. Bonds8

About ethane;[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-methylborane

ethane;[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-methylborane (PubChem CID 142048530) has the molecular formula C19H33BO2 and a molecular weight of 304.28 g/mol. Its IUPAC name is ethane;[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-methylborane.

Molecular Properties

Compound Nameethane;[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-methylborane
PubChem CID142048530
Molecular FormulaC19H33BO2
Molecular Weight304.28 g/mol
Exact Mass304.26
IUPAC Nameethane;[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-methylborane
SMILESC=C/C=C(\C=C/C)OB(C)O/C(C=C)=C/C=C\C.CC.CC
InChIInChI=1S/C15H21BO2.2C2H6/c1-6-10-13-14(9-4)17-16(5)18-15(11-7-2)12-8-3;2*1-2/h6-13H,2,4H2,1,3,5H3;2*1-2H3/b10-6-,12-8-,14-13+,15-11+;;
InChIKeyTZWDOCZLZBTODM-ULGDJYQDSA-N
XLogP6.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.28
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-methylborane?
The IUPAC name of ethane;[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-methylborane (CID 142048530) is ethane;[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-methylborane.
What is the SMILES notation for ethane;[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-methylborane?
The canonical SMILES for ethane;[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-methylborane is C=C/C=C(\C=C/C)OB(C)O/C(C=C)=C/C=C\C.CC.CC.
What is the InChIKey of ethane;[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-methylborane?
The InChIKey is TZWDOCZLZBTODM-ULGDJYQDSA-N. The full InChI is InChI=1S/C15H21BO2.2C2H6/c1-6-10-13-14(9-4)17-16(5)18-15(11-7-2)12-8-3;2*1-2/h6-13H,2,4H2,1,3,5H3;2*1-2H3/b10-6-,12-8-,14-13+,15-11+;;.
What are the key properties of ethane;[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-methylborane?
ethane;[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-methylborane has a molecular weight of 304.28 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-methylborane is sourced from PubChem (CID 142048530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).