2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-undec-10-enoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole

C21H38B2O6 — CID 573900

IUPAC2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-undec-10-enoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole
SMILESC=CCCCCCCCCCOC1OC(C2COB(CC)O2)C2OB(CC)OC12
InChIInChI=1S/C21H38B2O6/c1-4-7-8-9-10-11-12-13-14-15-24-21-20-19(28-23(6-3)29-20)18(26-21)17-16-25-22(5-2)27-17/h4,17-21H,1,5-16H2,2-3H3
InChIKeyHQKYACHMHSNRCC-UHFFFAOYSA-N
MW408.15 g/mol
LogP4.25
Rot. Bonds14

About 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-undec-10-enoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole

2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-undec-10-enoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole (PubChem CID 573900) has the molecular formula C21H38B2O6 and a molecular weight of 408.15 g/mol. Its IUPAC name is 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-undec-10-enoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole.

Molecular Properties

Compound Name2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-undec-10-enoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole
PubChem CID573900
Molecular FormulaC21H38B2O6
Molecular Weight408.15 g/mol
Exact Mass408.29
IUPAC Name2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-undec-10-enoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole
SMILESC=CCCCCCCCCCOC1OC(C2COB(CC)O2)C2OB(CC)OC12
InChIInChI=1S/C21H38B2O6/c1-4-7-8-9-10-11-12-13-14-15-24-21-20-19(28-23(6-3)29-20)18(26-21)17-16-25-22(5-2)27-17/h4,17-21H,1,5-16H2,2-3H3
InChIKeyHQKYACHMHSNRCC-UHFFFAOYSA-N
XLogP4.25
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.15
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-undec-10-enoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole?
The IUPAC name of 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-undec-10-enoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole (CID 573900) is 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-undec-10-enoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole.
What is the SMILES notation for 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-undec-10-enoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole?
The canonical SMILES for 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-undec-10-enoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole is C=CCCCCCCCCCOC1OC(C2COB(CC)O2)C2OB(CC)OC12.
What is the InChIKey of 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-undec-10-enoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole?
The InChIKey is HQKYACHMHSNRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38B2O6/c1-4-7-8-9-10-11-12-13-14-15-24-21-20-19(28-23(6-3)29-20)18(26-21)17-16-25-22(5-2)27-17/h4,17-21H,1,5-16H2,2-3H3.
What are the key properties of 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-undec-10-enoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole?
2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-undec-10-enoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole has a molecular weight of 408.15 g/mol, XLogP of 4.25, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-undec-10-enoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole is sourced from PubChem (CID 573900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).