benzene;2,2-dimethylpropane;ethane;methoxymethane

C59H90O — CID 159793869

IUPACbenzene;2,2-dimethylpropane;ethane;methoxymethane
SMILESCC.CC.CC.CC.CC.CC(C)(C)C.COC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/7C6H6.C5H12.C2H6O.5C2H6/c7*1-2-4-6-5-3-1;1-5(2,3)4;1-3-2;5*1-2/h7*1-6H;1-4H3;1-2H3;5*1-2H3
InChIKeyNIXMFIVLXXQULL-UHFFFAOYSA-N
MW815.37 g/mol
LogP19.25
Rot. Bonds

About benzene;2,2-dimethylpropane;ethane;methoxymethane

benzene;2,2-dimethylpropane;ethane;methoxymethane (PubChem CID 159793869) has the molecular formula C59H90O and a molecular weight of 815.37 g/mol. Its IUPAC name is benzene;2,2-dimethylpropane;ethane;methoxymethane.

Molecular Properties

Compound Namebenzene;2,2-dimethylpropane;ethane;methoxymethane
PubChem CID159793869
Molecular FormulaC59H90O
Molecular Weight815.37 g/mol
Exact Mass814.70
IUPAC Namebenzene;2,2-dimethylpropane;ethane;methoxymethane
SMILESCC.CC.CC.CC.CC.CC(C)(C)C.COC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/7C6H6.C5H12.C2H6O.5C2H6/c7*1-2-4-6-5-3-1;1-5(2,3)4;1-3-2;5*1-2/h7*1-6H;1-4H3;1-2H3;5*1-2H3
InChIKeyNIXMFIVLXXQULL-UHFFFAOYSA-N
XLogP19.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.37
LogP ≤ 519.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 158308744
benzene;ethane;methoxymethane
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benzene;methane;methoxymethane
CID 157389022
benzene;2,2-dimethoxypropane
CID 174975680
benzene;ethane
CID 175503526
benzene;ethane
CID 18504552
ethane;methoxymethane
CID 91263182
benzene;methoxymethane;propane
CID 91444865
benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene
CID 163997399
benzene;hexakis(2,2-dimethylpropane);ethane;naphthalene
CID 159135234
benzene;tert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 158670454

Frequently Asked Questions

What is the IUPAC name of benzene;2,2-dimethylpropane;ethane;methoxymethane?
The IUPAC name of benzene;2,2-dimethylpropane;ethane;methoxymethane (CID 159793869) is benzene;2,2-dimethylpropane;ethane;methoxymethane.
What is the SMILES notation for benzene;2,2-dimethylpropane;ethane;methoxymethane?
The canonical SMILES for benzene;2,2-dimethylpropane;ethane;methoxymethane is CC.CC.CC.CC.CC.CC(C)(C)C.COC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;2,2-dimethylpropane;ethane;methoxymethane?
The InChIKey is NIXMFIVLXXQULL-UHFFFAOYSA-N. The full InChI is InChI=1S/7C6H6.C5H12.C2H6O.5C2H6/c7*1-2-4-6-5-3-1;1-5(2,3)4;1-3-2;5*1-2/h7*1-6H;1-4H3;1-2H3;5*1-2H3.
What are the key properties of benzene;2,2-dimethylpropane;ethane;methoxymethane?
benzene;2,2-dimethylpropane;ethane;methoxymethane has a molecular weight of 815.37 g/mol, XLogP of 19.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2,2-dimethylpropane;ethane;methoxymethane is sourced from PubChem (CID 159793869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).