4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane

C30H57B3O6 — CID 607155

IUPAC4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane
SMILESCCCCCCCCB1OC2C(O1)C1OB(CCCCCCCC)OC3C1OB(CCCCCCCC)OC23
InChIInChI=1S/C30H57B3O6/c1-4-7-10-13-16-19-22-31-34-25-26-27(36-31)29-30(39-33(38-29)24-21-18-15-12-9-6-3)28(25)37-32(35-26)23-20-17-14-11-8-5-2/h25-30H,4-24H2,1-3H3
InChIKeyPUMRAVPCXLLPDY-UHFFFAOYSA-N
MW546.22 g/mol
LogP7.90
Rot. Bonds21

About 4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane

4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane (PubChem CID 607155) has the molecular formula C30H57B3O6 and a molecular weight of 546.22 g/mol. Its IUPAC name is 4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane.

Molecular Properties

Compound Name4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane
PubChem CID607155
Molecular FormulaC30H57B3O6
Molecular Weight546.22 g/mol
Exact Mass546.44
IUPAC Name4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane
SMILESCCCCCCCCB1OC2C(O1)C1OB(CCCCCCCC)OC3C1OB(CCCCCCCC)OC23
InChIInChI=1S/C30H57B3O6/c1-4-7-10-13-16-19-22-31-34-25-26-27(36-31)29-30(39-33(38-29)24-21-18-15-12-9-6-3)28(25)37-32(35-26)23-20-17-14-11-8-5-2/h25-30H,4-24H2,1-3H3
InChIKeyPUMRAVPCXLLPDY-UHFFFAOYSA-N
XLogP7.90
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.22
LogP ≤ 57.90
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'}

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Related Compounds

3,8,13-tributyl-2,4,7,9,12,14-hexaoxa-3,8,13-triboratetracyclo[8.5.0.05,15.06,11]pentadecane
CID 587558
2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146165208
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250
dodecane;pentadecane
CID 162065772
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
henoctacontane
CID 22086342
CID 161246447
CID 161246447
triacontane
CID 12535

Frequently Asked Questions

What is the IUPAC name of 4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane?
The IUPAC name of 4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane (CID 607155) is 4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane.
What is the SMILES notation for 4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane?
The canonical SMILES for 4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane is CCCCCCCCB1OC2C(O1)C1OB(CCCCCCCC)OC3C1OB(CCCCCCCC)OC23.
What is the InChIKey of 4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane?
The InChIKey is PUMRAVPCXLLPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57B3O6/c1-4-7-10-13-16-19-22-31-34-25-26-27(36-31)29-30(39-33(38-29)24-21-18-15-12-9-6-3)28(25)37-32(35-26)23-20-17-14-11-8-5-2/h25-30H,4-24H2,1-3H3.
What are the key properties of 4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane?
4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane has a molecular weight of 546.22 g/mol, XLogP of 7.90, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane is sourced from PubChem (CID 607155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).