7-ethoxy-1,5-dimethyl-3-(2-methylprop-2-enyl)-3-borabicyclo[3.3.1]non-6-ene

C16H27BO — CID 134890547

IUPAC7-ethoxy-1,5-dimethyl-3-(2-methylprop-2-enyl)-3-borabicyclo[3.3.1]non-6-ene
SMILESC=C(C)CB1CC2(C)C=C(OCC)CC(C)(C1)C2
InChIInChI=1S/C16H27BO/c1-6-18-14-7-15(4)10-16(5,8-14)12-17(11-15)9-13(2)3/h7H,2,6,8-12H2,1,3-5H3
InChIKeyNWOLYAHEPKPDHR-UHFFFAOYSA-N
MW246.20 g/mol
LogP4.80
Rot. Bonds4

About 7-ethoxy-1,5-dimethyl-3-(2-methylprop-2-enyl)-3-borabicyclo[3.3.1]non-6-ene

7-ethoxy-1,5-dimethyl-3-(2-methylprop-2-enyl)-3-borabicyclo[3.3.1]non-6-ene (PubChem CID 134890547) has the molecular formula C16H27BO and a molecular weight of 246.20 g/mol. Its IUPAC name is 7-ethoxy-1,5-dimethyl-3-(2-methylprop-2-enyl)-3-borabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-ethoxy-1,5-dimethyl-3-(2-methylprop-2-enyl)-3-borabicyclo[3.3.1]non-6-ene
PubChem CID134890547
Molecular FormulaC16H27BO
Molecular Weight246.20 g/mol
Exact Mass246.22
IUPAC Name7-ethoxy-1,5-dimethyl-3-(2-methylprop-2-enyl)-3-borabicyclo[3.3.1]non-6-ene
SMILESC=C(C)CB1CC2(C)C=C(OCC)CC(C)(C1)C2
InChIInChI=1S/C16H27BO/c1-6-18-14-7-15(4)10-16(5,8-14)12-17(11-15)9-13(2)3/h7H,2,6,8-12H2,1,3-5H3
InChIKeyNWOLYAHEPKPDHR-UHFFFAOYSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-ethoxy-1,5-dimethyl-3-(2-methylprop-2-enyl)-3-borabicyclo[3.3.1]non-6-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-Ethoxy-3-allyl-6-methyl-3-borabicyclo[3.3.1]non-6-ene
CID 12536903
7-Methoxy-1,5-dimethyl-3-(2-methylprop-2-enyl)-3-borabicyclo[3.3.1]non-6-ene
CID 23269897
7-Methoxy-3-allyl-3-borabicyclo[3.3.1]non-6-ene
CID 129808711
7-ethoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene
CID 134906240
7-ethoxy-3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene
CID 134906342
3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene
CID 134906530
7-methoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene
CID 134906641
3-[(1E)-2-ethoxy-4-methylpenta-1,4-dienyl]-7-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene
CID 134906642
1-Butoxy-3,3,5,5-tetramethylcyclohexene
CID 173161337
7-Ethoxy-3-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene
CID 23269799

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-1,5-dimethyl-3-(2-methylprop-2-enyl)-3-borabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-ethoxy-1,5-dimethyl-3-(2-methylprop-2-enyl)-3-borabicyclo[3.3.1]non-6-ene (CID 134890547) is 7-ethoxy-1,5-dimethyl-3-(2-methylprop-2-enyl)-3-borabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-ethoxy-1,5-dimethyl-3-(2-methylprop-2-enyl)-3-borabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-ethoxy-1,5-dimethyl-3-(2-methylprop-2-enyl)-3-borabicyclo[3.3.1]non-6-ene is C=C(C)CB1CC2(C)C=C(OCC)CC(C)(C1)C2.
What is the InChIKey of 7-ethoxy-1,5-dimethyl-3-(2-methylprop-2-enyl)-3-borabicyclo[3.3.1]non-6-ene?
The InChIKey is NWOLYAHEPKPDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BO/c1-6-18-14-7-15(4)10-16(5,8-14)12-17(11-15)9-13(2)3/h7H,2,6,8-12H2,1,3-5H3.
What are the key properties of 7-ethoxy-1,5-dimethyl-3-(2-methylprop-2-enyl)-3-borabicyclo[3.3.1]non-6-ene?
7-ethoxy-1,5-dimethyl-3-(2-methylprop-2-enyl)-3-borabicyclo[3.3.1]non-6-ene has a molecular weight of 246.20 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-1,5-dimethyl-3-(2-methylprop-2-enyl)-3-borabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 134890547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).