benzene;tetrakis(2,2-dimethylpropane);methoxymethane

C56H96O3 — CID 158308744

IUPACbenzene;tetrakis(2,2-dimethylpropane);methoxymethane
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.COC.COC.COC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/5C6H6.4C5H12.3C2H6O/c5*1-2-4-6-5-3-1;4*1-5(2,3)4;3*1-3-2/h5*1-6H;4*1-4H3;3*1-2H3
InChIKeyGNKLWTZIFKVCRU-UHFFFAOYSA-N
MW817.38 g/mol
LogP17.43
Rot. Bonds

About benzene;tetrakis(2,2-dimethylpropane);methoxymethane

benzene;tetrakis(2,2-dimethylpropane);methoxymethane (PubChem CID 158308744) has the molecular formula C56H96O3 and a molecular weight of 817.38 g/mol. Its IUPAC name is benzene;tetrakis(2,2-dimethylpropane);methoxymethane.

Molecular Properties

Compound Namebenzene;tetrakis(2,2-dimethylpropane);methoxymethane
PubChem CID158308744
Molecular FormulaC56H96O3
Molecular Weight817.38 g/mol
Exact Mass816.74
IUPAC Namebenzene;tetrakis(2,2-dimethylpropane);methoxymethane
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.COC.COC.COC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/5C6H6.4C5H12.3C2H6O/c5*1-2-4-6-5-3-1;4*1-5(2,3)4;3*1-3-2/h5*1-6H;4*1-4H3;3*1-2H3
InChIKeyGNKLWTZIFKVCRU-UHFFFAOYSA-N
XLogP17.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.38
LogP ≤ 517.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 174975680
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CID 91444865
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CID 91299000
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CID 163944848
sodium;benzene;2-methylpropan-2-olate
CID 174911995
benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene
CID 163997399
benzene;hexakis(2,2-dimethylpropane);ethane;naphthalene
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CID 90906941

Frequently Asked Questions

What is the IUPAC name of benzene;tetrakis(2,2-dimethylpropane);methoxymethane?
The IUPAC name of benzene;tetrakis(2,2-dimethylpropane);methoxymethane (CID 158308744) is benzene;tetrakis(2,2-dimethylpropane);methoxymethane.
What is the SMILES notation for benzene;tetrakis(2,2-dimethylpropane);methoxymethane?
The canonical SMILES for benzene;tetrakis(2,2-dimethylpropane);methoxymethane is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.COC.COC.COC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;tetrakis(2,2-dimethylpropane);methoxymethane?
The InChIKey is GNKLWTZIFKVCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/5C6H6.4C5H12.3C2H6O/c5*1-2-4-6-5-3-1;4*1-5(2,3)4;3*1-3-2/h5*1-6H;4*1-4H3;3*1-2H3.
What are the key properties of benzene;tetrakis(2,2-dimethylpropane);methoxymethane?
benzene;tetrakis(2,2-dimethylpropane);methoxymethane has a molecular weight of 817.38 g/mol, XLogP of 17.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tetrakis(2,2-dimethylpropane);methoxymethane is sourced from PubChem (CID 158308744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).