(3E,11E)-1-(2,3-dimethylbutan-2-yl)-3,12-dimethyl-1-boracyclotrideca-3,11-diene

C20H37B — CID 58612501

IUPAC(3E,11E)-1-(2,3-dimethylbutan-2-yl)-3,12-dimethyl-1-boracyclotrideca-3,11-diene
SMILESC/C1=C\CCCCCC/C=C(\C)CB(C(C)(C)C(C)C)C1
InChIInChI=1S/C20H37B/c1-17(2)20(5,6)21-15-18(3)13-11-9-7-8-10-12-14-19(4)16-21/h13-14,17H,7-12,15-16H2,1-6H3/b18-13+,19-14+
InChIKeyLJFBDUHKFREZTK-JIBZRZDWSA-N
MW288.33 g/mol
LogP7.16
Rot. Bonds2

About (3E,11E)-1-(2,3-dimethylbutan-2-yl)-3,12-dimethyl-1-boracyclotrideca-3,11-diene

(3E,11E)-1-(2,3-dimethylbutan-2-yl)-3,12-dimethyl-1-boracyclotrideca-3,11-diene (PubChem CID 58612501) has the molecular formula C20H37B and a molecular weight of 288.33 g/mol. Its IUPAC name is (3E,11E)-1-(2,3-dimethylbutan-2-yl)-3,12-dimethyl-1-boracyclotrideca-3,11-diene.

Molecular Properties

Compound Name(3E,11E)-1-(2,3-dimethylbutan-2-yl)-3,12-dimethyl-1-boracyclotrideca-3,11-diene
PubChem CID58612501
Molecular FormulaC20H37B
Molecular Weight288.33 g/mol
Exact Mass288.30
IUPAC Name(3E,11E)-1-(2,3-dimethylbutan-2-yl)-3,12-dimethyl-1-boracyclotrideca-3,11-diene
SMILESC/C1=C\CCCCCC/C=C(\C)CB(C(C)(C)C(C)C)C1
InChIInChI=1S/C20H37B/c1-17(2)20(5,6)21-15-18(3)13-11-9-7-8-10-12-14-19(4)16-21/h13-14,17H,7-12,15-16H2,1-6H3/b18-13+,19-14+
InChIKeyLJFBDUHKFREZTK-JIBZRZDWSA-N
XLogP7.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.33
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 (3E,11E)-1-(2,3-dimethylbutan-2-yl)-3,12-dimethyl-1-boracyclotrideca-3,11-diene?
The IUPAC name of (3E,11E)-1-(2,3-dimethylbutan-2-yl)-3,12-dimethyl-1-boracyclotrideca-3,11-diene (CID 58612501) is (3E,11E)-1-(2,3-dimethylbutan-2-yl)-3,12-dimethyl-1-boracyclotrideca-3,11-diene.
What is the SMILES notation for (3E,11E)-1-(2,3-dimethylbutan-2-yl)-3,12-dimethyl-1-boracyclotrideca-3,11-diene?
The canonical SMILES for (3E,11E)-1-(2,3-dimethylbutan-2-yl)-3,12-dimethyl-1-boracyclotrideca-3,11-diene is C/C1=C\CCCCCC/C=C(\C)CB(C(C)(C)C(C)C)C1.
What is the InChIKey of (3E,11E)-1-(2,3-dimethylbutan-2-yl)-3,12-dimethyl-1-boracyclotrideca-3,11-diene?
The InChIKey is LJFBDUHKFREZTK-JIBZRZDWSA-N. The full InChI is InChI=1S/C20H37B/c1-17(2)20(5,6)21-15-18(3)13-11-9-7-8-10-12-14-19(4)16-21/h13-14,17H,7-12,15-16H2,1-6H3/b18-13+,19-14+.
What are the key properties of (3E,11E)-1-(2,3-dimethylbutan-2-yl)-3,12-dimethyl-1-boracyclotrideca-3,11-diene?
(3E,11E)-1-(2,3-dimethylbutan-2-yl)-3,12-dimethyl-1-boracyclotrideca-3,11-diene has a molecular weight of 288.33 g/mol, XLogP of 7.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,11E)-1-(2,3-dimethylbutan-2-yl)-3,12-dimethyl-1-boracyclotrideca-3,11-diene is sourced from PubChem (CID 58612501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).