7-ethoxy-3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene

C20H33BO2 — CID 134906342

IUPAC7-ethoxy-3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene
SMILESC=C(C)C/C(=C\B1CC2(C)C=C(OCC)CC(C)(C1)C2)OCC
InChIInChI=1S/C20H33BO2/c1-7-22-17(9-16(3)4)12-21-14-19(5)10-18(23-8-2)11-20(6,13-19)15-21/h10,12H,3,7-9,11,13-15H2,1-2,4-6H3/b17-12+
InChIKeyDDFNEBFWIRYKHN-SFQUDFHCSA-N
MW316.29 g/mol
LogP5.65
Rot. Bonds7

About 7-ethoxy-3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene

7-ethoxy-3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene (PubChem CID 134906342) has the molecular formula C20H33BO2 and a molecular weight of 316.29 g/mol. Its IUPAC name is 7-ethoxy-3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-ethoxy-3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene
PubChem CID134906342
Molecular FormulaC20H33BO2
Molecular Weight316.29 g/mol
Exact Mass316.26
IUPAC Name7-ethoxy-3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene
SMILESC=C(C)C/C(=C\B1CC2(C)C=C(OCC)CC(C)(C1)C2)OCC
InChIInChI=1S/C20H33BO2/c1-7-22-17(9-16(3)4)12-21-14-19(5)10-18(23-8-2)11-20(6,13-19)15-21/h10,12H,3,7-9,11,13-15H2,1-2,4-6H3/b17-12+
InChIKeyDDFNEBFWIRYKHN-SFQUDFHCSA-N
XLogP5.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.29
LogP ≤ 55.65
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-ethoxy-3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene (CID 134906342) is 7-ethoxy-3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-ethoxy-3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-ethoxy-3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene is C=C(C)C/C(=C\B1CC2(C)C=C(OCC)CC(C)(C1)C2)OCC.
What is the InChIKey of 7-ethoxy-3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene?
The InChIKey is DDFNEBFWIRYKHN-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H33BO2/c1-7-22-17(9-16(3)4)12-21-14-19(5)10-18(23-8-2)11-20(6,13-19)15-21/h10,12H,3,7-9,11,13-15H2,1-2,4-6H3/b17-12+.
What are the key properties of 7-ethoxy-3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene?
7-ethoxy-3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene has a molecular weight of 316.29 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 134906342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).