CID 159264363

C28H76B2O5 — CID 159264363

IUPAC—
SMILESC.C.C.C.C.C.CC(C)(C)OCCOCOC(C)(C)C.CC(C)(C)OC[B]CCOC(C)(C)C.[B].[H][2H].[H][2H]
InChIInChI=1S/C11H24BO2.C11H24O3.6CH4.B.2H2/c2*1-10(2,3)13-8-7-12-9-14-11(4,5)6;;;;;;;;;/h2*7-9H2,1-6H3;6*1H4;;2*1H/i;;;;;;;;;2*1+1
InChIKeyOHNBJMOJOXYBCP-BWGQETTISA-N
MW516.55 g/mol
LogP9.22
Rot. Bonds10

About CID 159264363

CID 159264363 (PubChem CID 159264363) has the molecular formula C28H76B2O5 and a molecular weight of 516.55 g/mol.

Molecular Properties

Compound NameCID 159264363
PubChem CID159264363
Molecular FormulaC28H76B2O5
Molecular Weight516.55 g/mol
Exact Mass516.60
IUPAC Name—
SMILESC.C.C.C.C.C.CC(C)(C)OCCOCOC(C)(C)C.CC(C)(C)OC[B]CCOC(C)(C)C.[B].[H][2H].[H][2H]
InChIInChI=1S/C11H24BO2.C11H24O3.6CH4.B.2H2/c2*1-10(2,3)13-8-7-12-9-14-11(4,5)6;;;;;;;;;/h2*7-9H2,1-6H3;6*1H4;;2*1H/i;;;;;;;;;2*1+1
InChIKeyOHNBJMOJOXYBCP-BWGQETTISA-N
XLogP9.22
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 159067628
CID 159067628
2-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 134597159
2-[2-[(2-methylpropan-2-yl)oxymethoxymethoxy]ethoxy]ethyl hypochlorite
CID 170061066
2,2-dimethyl-1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 134553502
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropane
CID 134553507
1,3-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]propane
CID 122607174
2-methyl-2-[2-(2-propoxyethoxy)ethoxy]propane
CID 87735391
3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 153436884
2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 19871026
2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propan-2-ol
CID 123858699
1-bromo-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propane
CID 112587518
methane;tris(2-methyl-2-propoxypropane)
CID 160767059

Frequently Asked Questions

What is the IUPAC name of CID 159264363?
The IUPAC name of CID 159264363 (CID 159264363) is not available.
What is the SMILES notation for CID 159264363?
The canonical SMILES for CID 159264363 is C.C.C.C.C.C.CC(C)(C)OCCOCOC(C)(C)C.CC(C)(C)OC[B]CCOC(C)(C)C.[B].[H][2H].[H][2H].
What is the InChIKey of CID 159264363?
The InChIKey is OHNBJMOJOXYBCP-BWGQETTISA-N. The full InChI is InChI=1S/C11H24BO2.C11H24O3.6CH4.B.2H2/c2*1-10(2,3)13-8-7-12-9-14-11(4,5)6;;;;;;;;;/h2*7-9H2,1-6H3;6*1H4;;2*1H/i;;;;;;;;;2*1+1.
What are the key properties of CID 159264363?
CID 159264363 has a molecular weight of 516.55 g/mol, XLogP of 9.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159264363 is sourced from PubChem (CID 159264363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).