benzene;ethane;formaldehyde;methoxymethane;toluene

C51H102O5 — CID 161142261

IUPACbenzene;ethane;formaldehyde;methoxymethane;toluene
SMILESC=O.CC.CC.CC.CC.CC.CC.CC.CC.COC.COC.COC.COC.Cc1ccccc1.Cc1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C7H8.2C6H6.4C2H6O.8C2H6.CH2O/c2*1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;4*1-3-2;9*1-2/h2*2-6H,1H3;2*1-6H;4*1-2H3;8*1-2H3;1H2
InChIKeyUNPHOTOMNHJQGE-UHFFFAOYSA-N
MW795.37 g/mol
LogP16.44
Rot. Bonds

About benzene;ethane;formaldehyde;methoxymethane;toluene

benzene;ethane;formaldehyde;methoxymethane;toluene (PubChem CID 161142261) has the molecular formula C51H102O5 and a molecular weight of 795.37 g/mol. Its IUPAC name is benzene;ethane;formaldehyde;methoxymethane;toluene.

Molecular Properties

Compound Namebenzene;ethane;formaldehyde;methoxymethane;toluene
PubChem CID161142261
Molecular FormulaC51H102O5
Molecular Weight795.37 g/mol
Exact Mass794.77
IUPAC Namebenzene;ethane;formaldehyde;methoxymethane;toluene
SMILESC=O.CC.CC.CC.CC.CC.CC.CC.CC.COC.COC.COC.COC.Cc1ccccc1.Cc1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C7H8.2C6H6.4C2H6O.8C2H6.CH2O/c2*1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;4*1-3-2;9*1-2/h2*2-6H,1H3;2*1-6H;4*1-2H3;8*1-2H3;1H2
InChIKeyUNPHOTOMNHJQGE-UHFFFAOYSA-N
XLogP16.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.37
LogP ≤ 516.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;formaldehyde;methoxymethane;toluene?
The IUPAC name of benzene;ethane;formaldehyde;methoxymethane;toluene (CID 161142261) is benzene;ethane;formaldehyde;methoxymethane;toluene.
What is the SMILES notation for benzene;ethane;formaldehyde;methoxymethane;toluene?
The canonical SMILES for benzene;ethane;formaldehyde;methoxymethane;toluene is C=O.CC.CC.CC.CC.CC.CC.CC.CC.COC.COC.COC.COC.Cc1ccccc1.Cc1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;formaldehyde;methoxymethane;toluene?
The InChIKey is UNPHOTOMNHJQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8.2C6H6.4C2H6O.8C2H6.CH2O/c2*1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;4*1-3-2;9*1-2/h2*2-6H,1H3;2*1-6H;4*1-2H3;8*1-2H3;1H2.
What are the key properties of benzene;ethane;formaldehyde;methoxymethane;toluene?
benzene;ethane;formaldehyde;methoxymethane;toluene has a molecular weight of 795.37 g/mol, XLogP of 16.44, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;formaldehyde;methoxymethane;toluene is sourced from PubChem (CID 161142261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).