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

C18H29BO — CID 134906530

IUPAC3-[(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=CCC(C)(C1)C2)OCC
InChIInChI=1S/C18H29BO/c1-6-20-16(10-15(2)3)11-19-13-17(4)8-7-9-18(5,12-17)14-19/h7-8,11H,2,6,9-10,12-14H2,1,3-5H3/b16-11+
InChIKeyHLTYYGSUCPMNAU-LFIBNONCSA-N
MW272.24 g/mol
LogP5.28
Rot. Bonds5

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

3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene (PubChem CID 134906530) has the molecular formula C18H29BO and a molecular weight of 272.24 g/mol. Its IUPAC name is 3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene
PubChem CID134906530
Molecular FormulaC18H29BO
Molecular Weight272.24 g/mol
Exact Mass272.23
IUPAC Name3-[(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=CCC(C)(C1)C2)OCC
InChIInChI=1S/C18H29BO/c1-6-20-16(10-15(2)3)11-19-13-17(4)8-7-9-18(5,12-17)14-19/h7-8,11H,2,6,9-10,12-14H2,1,3-5H3/b16-11+
InChIKeyHLTYYGSUCPMNAU-LFIBNONCSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.24
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene?
The IUPAC name of 3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene (CID 134906530) is 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 3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 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=CCC(C)(C1)C2)OCC.
What is the InChIKey of 3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene?
The InChIKey is HLTYYGSUCPMNAU-LFIBNONCSA-N. The full InChI is InChI=1S/C18H29BO/c1-6-20-16(10-15(2)3)11-19-13-17(4)8-7-9-18(5,12-17)14-19/h7-8,11H,2,6,9-10,12-14H2,1,3-5H3/b16-11+.
What are the key properties of 3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene?
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 272.24 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 134906530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).