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

C19H31BO2 — CID 134906642

IUPAC3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-7-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene
SMILESC=C(C)C/C(=C\B1CC2(C)C=C(OC)CC(C)(C1)C2)OCC
InChIInChI=1S/C19H31BO2/c1-7-22-16(8-15(2)3)11-20-13-18(4)9-17(21-6)10-19(5,12-18)14-20/h9,11H,2,7-8,10,12-14H2,1,3-6H3/b16-11+
InChIKeyZFBJKLXPWHLTAN-LFIBNONCSA-N
MW302.27 g/mol
LogP5.26
Rot. Bonds6

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

3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-7-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene (PubChem CID 134906642) has the molecular formula C19H31BO2 and a molecular weight of 302.27 g/mol. Its IUPAC name is 3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-7-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-7-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene
PubChem CID134906642
Molecular FormulaC19H31BO2
Molecular Weight302.27 g/mol
Exact Mass302.24
IUPAC Name3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-7-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene
SMILESC=C(C)C/C(=C\B1CC2(C)C=C(OC)CC(C)(C1)C2)OCC
InChIInChI=1S/C19H31BO2/c1-7-22-16(8-15(2)3)11-20-13-18(4)9-17(21-6)10-19(5,12-18)14-20/h9,11H,2,7-8,10,12-14H2,1,3-6H3/b16-11+
InChIKeyZFBJKLXPWHLTAN-LFIBNONCSA-N
XLogP5.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.27
LogP ≤ 55.26
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 3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-7-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene?
The IUPAC name of 3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-7-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene (CID 134906642) is 3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-7-methoxy-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]-7-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-7-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene is C=C(C)C/C(=C\B1CC2(C)C=C(OC)CC(C)(C1)C2)OCC.
What is the InChIKey of 3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-7-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene?
The InChIKey is ZFBJKLXPWHLTAN-LFIBNONCSA-N. The full InChI is InChI=1S/C19H31BO2/c1-7-22-16(8-15(2)3)11-20-13-18(4)9-17(21-6)10-19(5,12-18)14-20/h9,11H,2,7-8,10,12-14H2,1,3-6H3/b16-11+.
What are the key properties of 3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-7-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene?
3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-7-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene has a molecular weight of 302.27 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-7-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 134906642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).