CID 159067628

C30H80BO6 — CID 159067628

IUPAC—
SMILESC.C.C.C.C.C.CC(C)(C)OCCCCCOC(C)(C)C.CC(C)(C)OCOCOCOC(C)(C)C.[B].[H][2H].[H][2H]
InChIInChI=1S/C13H28O2.C11H24O4.6CH4.B.2H2/c1-12(2,3)14-10-8-7-9-11-15-13(4,5)6;1-10(2,3)14-8-12-7-13-9-15-11(4,5)6;;;;;;;;;/h7-11H2,1-6H3;7-9H2,1-6H3;6*1H4;;2*1H/i;;;;;;;;;2*1+1
InChIKeyGLEAJJQBHMAKMJ-BWGQETTISA-N
MW549.79 g/mol
LogP10.24
Rot. Bonds12

About CID 159067628

CID 159067628 (PubChem CID 159067628) has the molecular formula C30H80BO6 and a molecular weight of 549.79 g/mol.

Molecular Properties

Compound NameCID 159067628
PubChem CID159067628
Molecular FormulaC30H80BO6
Molecular Weight549.79 g/mol
Exact Mass549.62
IUPAC Name—
SMILESC.C.C.C.C.C.CC(C)(C)OCCCCCOC(C)(C)C.CC(C)(C)OCOCOCOC(C)(C)C.[B].[H][2H].[H][2H]
InChIInChI=1S/C13H28O2.C11H24O4.6CH4.B.2H2/c1-12(2,3)14-10-8-7-9-11-15-13(4,5)6;1-10(2,3)14-8-12-7-13-9-15-11(4,5)6;;;;;;;;;/h7-11H2,1-6H3;7-9H2,1-6H3;6*1H4;;2*1H/i;;;;;;;;;2*1+1
InChIKeyGLEAJJQBHMAKMJ-BWGQETTISA-N
XLogP10.24
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.79
LogP ≤ 510.24
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-ethoxy-5-[(2-methylpropan-2-yl)oxy]pentane
CID 88911131
CID 159264363
CID 159264363
2-(ethoxymethoxymethoxymethoxy)-2-methylpropane
CID 88544063
1-[4-(2,2-dimethylpropoxy)butoxy]-5-[(2-methylpropan-2-yl)oxy]pentane
CID 131972636
7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane
CID 22907243
9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol
CID 105344392
2-[2-[(2-methylpropan-2-yl)oxymethoxymethoxy]ethoxy]ethyl hypochlorite
CID 170061066
6,6-dimethyl-1-[5-[(2-methylpropan-2-yl)oxy]pentoxy]heptane
CID 159349044
2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]butoxy]propane
CID 134553500
lithium;hydride;1-[(2-methylpropan-2-yl)oxy]octane
CID 174475120
2-[2-[2-[2-[2-[2-[2-[2-[14-[(2-methylpropan-2-yl)oxy]tetradecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139596860
2-[2-[2-[2-[2-[13-[(2-methylpropan-2-yl)oxy]tridecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139595009

Frequently Asked Questions

What is the IUPAC name of CID 159067628?
The IUPAC name of CID 159067628 (CID 159067628) is not available.
What is the SMILES notation for CID 159067628?
The canonical SMILES for CID 159067628 is C.C.C.C.C.C.CC(C)(C)OCCCCCOC(C)(C)C.CC(C)(C)OCOCOCOC(C)(C)C.[B].[H][2H].[H][2H].
What is the InChIKey of CID 159067628?
The InChIKey is GLEAJJQBHMAKMJ-BWGQETTISA-N. The full InChI is InChI=1S/C13H28O2.C11H24O4.6CH4.B.2H2/c1-12(2,3)14-10-8-7-9-11-15-13(4,5)6;1-10(2,3)14-8-12-7-13-9-15-11(4,5)6;;;;;;;;;/h7-11H2,1-6H3;7-9H2,1-6H3;6*1H4;;2*1H/i;;;;;;;;;2*1+1.
What are the key properties of CID 159067628?
CID 159067628 has a molecular weight of 549.79 g/mol, XLogP of 10.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159067628 is sourced from PubChem (CID 159067628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).