tris(5-ethenyl-5,9-dimethyldec-8-en-4-yl) borate

C42H75BO3 — CID 88759043

IUPACtris(5-ethenyl-5,9-dimethyldec-8-en-4-yl) borate
SMILESC=CC(C)(CCC=C(C)C)C(CCC)OB(OC(CCC)C(C)(C=C)CCC=C(C)C)OC(CCC)C(C)(C=C)CCC=C(C)C
InChIInChI=1S/C42H75BO3/c1-16-25-37(40(13,19-4)31-22-28-34(7)8)44-43(45-38(26-17-2)41(14,20-5)32-23-29-35(9)10)46-39(27-18-3)42(15,21-6)33-24-30-36(11)12/h19-21,28-30,37-39H,4-6,16-18,22-27,31-33H2,1-3,7-15H3
InChIKeyOLTOKNODMRSLNN-UHFFFAOYSA-N
MW638.87 g/mol
LogP13.34
Rot. Bonds27

About tris(5-ethenyl-5,9-dimethyldec-8-en-4-yl) borate

tris(5-ethenyl-5,9-dimethyldec-8-en-4-yl) borate (PubChem CID 88759043) has the molecular formula C42H75BO3 and a molecular weight of 638.87 g/mol. Its IUPAC name is tris(5-ethenyl-5,9-dimethyldec-8-en-4-yl) borate.

Molecular Properties

Compound Nametris(5-ethenyl-5,9-dimethyldec-8-en-4-yl) borate
PubChem CID88759043
Molecular FormulaC42H75BO3
Molecular Weight638.87 g/mol
Exact Mass638.58
IUPAC Nametris(5-ethenyl-5,9-dimethyldec-8-en-4-yl) borate
SMILESC=CC(C)(CCC=C(C)C)C(CCC)OB(OC(CCC)C(C)(C=C)CCC=C(C)C)OC(CCC)C(C)(C=C)CCC=C(C)C
InChIInChI=1S/C42H75BO3/c1-16-25-37(40(13,19-4)31-22-28-34(7)8)44-43(45-38(26-17-2)41(14,20-5)32-23-29-35(9)10)46-39(27-18-3)42(15,21-6)33-24-30-36(11)12/h19-21,28-30,37-39H,4-6,16-18,22-27,31-33H2,1-3,7-15H3
InChIKeyOLTOKNODMRSLNN-UHFFFAOYSA-N
XLogP13.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.87
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6R,7S)-7-ethenyl-7,11-dimethyldodec-10-en-6-ol
CID 10105646
3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid
CID 14910872
3,7-dimethylocta-1,6-dien-3-ol;hexane
CID 135305503
3-ethenyl-3,7-dimethylocta-1,6-diene
CID 13122887
methyl 2-(dimethylamino)-3-ethenyl-3,7-dimethyloct-6-enoate
CID 10706063
(1R,2S)-2-ethenyl-2,6-dimethyl-1-phenylhept-5-en-1-ol
CID 12809100
acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
CID 174957070
2-ethenyl-1-[4-(1-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-2,6-dimethylhept-5-en-1-ol
CID 11336827
(6R)-8,8-bis[[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy]-2,6-dimethyloct-2-ene
CID 87863923
3-(2-ethoxyethoxy)-3,7-dimethylocta-1,6-diene
CID 57288719
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol
CID 102161205
(2E)-1-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-3,7-dimethylocta-2,6-dien-1-ol
CID 87863906

Frequently Asked Questions

What is the IUPAC name of tris(5-ethenyl-5,9-dimethyldec-8-en-4-yl) borate?
The IUPAC name of tris(5-ethenyl-5,9-dimethyldec-8-en-4-yl) borate (CID 88759043) is tris(5-ethenyl-5,9-dimethyldec-8-en-4-yl) borate.
What is the SMILES notation for tris(5-ethenyl-5,9-dimethyldec-8-en-4-yl) borate?
The canonical SMILES for tris(5-ethenyl-5,9-dimethyldec-8-en-4-yl) borate is C=CC(C)(CCC=C(C)C)C(CCC)OB(OC(CCC)C(C)(C=C)CCC=C(C)C)OC(CCC)C(C)(C=C)CCC=C(C)C.
What is the InChIKey of tris(5-ethenyl-5,9-dimethyldec-8-en-4-yl) borate?
The InChIKey is OLTOKNODMRSLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H75BO3/c1-16-25-37(40(13,19-4)31-22-28-34(7)8)44-43(45-38(26-17-2)41(14,20-5)32-23-29-35(9)10)46-39(27-18-3)42(15,21-6)33-24-30-36(11)12/h19-21,28-30,37-39H,4-6,16-18,22-27,31-33H2,1-3,7-15H3.
What are the key properties of tris(5-ethenyl-5,9-dimethyldec-8-en-4-yl) borate?
tris(5-ethenyl-5,9-dimethyldec-8-en-4-yl) borate has a molecular weight of 638.87 g/mol, XLogP of 13.34, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-ethenyl-5,9-dimethyldec-8-en-4-yl) borate is sourced from PubChem (CID 88759043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).