ethane;ethylbenzene;toluene

C62H120 — CID 159408087

IUPACethane;ethylbenzene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C8H10.4C7H8.13C2H6/c1-2-8-6-4-3-5-7-8;4*1-7-5-3-2-4-6-7;13*1-2/h3-7H,2H2,1H3;4*2-6H,1H3;13*1-2H3
InChIKeyLOFLRNDKSVQGNG-UHFFFAOYSA-N
MW865.64 g/mol
LogP23.57
Rot. Bonds1

About ethane;ethylbenzene;toluene

ethane;ethylbenzene;toluene (PubChem CID 159408087) has the molecular formula C62H120 and a molecular weight of 865.64 g/mol. Its IUPAC name is ethane;ethylbenzene;toluene.

Molecular Properties

Compound Nameethane;ethylbenzene;toluene
PubChem CID159408087
Molecular FormulaC62H120
Molecular Weight865.64 g/mol
Exact Mass864.94
IUPAC Nameethane;ethylbenzene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C8H10.4C7H8.13C2H6/c1-2-8-6-4-3-5-7-8;4*1-7-5-3-2-4-6-7;13*1-2/h3-7H,2H2,1H3;4*2-6H,1H3;13*1-2H3
InChIKeyLOFLRNDKSVQGNG-UHFFFAOYSA-N
XLogP23.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.64
LogP ≤ 523.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;ethylbenzene;toluene?
The IUPAC name of ethane;ethylbenzene;toluene (CID 159408087) is ethane;ethylbenzene;toluene.
What is the SMILES notation for ethane;ethylbenzene;toluene?
The canonical SMILES for ethane;ethylbenzene;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of ethane;ethylbenzene;toluene?
The InChIKey is LOFLRNDKSVQGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.4C7H8.13C2H6/c1-2-8-6-4-3-5-7-8;4*1-7-5-3-2-4-6-7;13*1-2/h3-7H,2H2,1H3;4*2-6H,1H3;13*1-2H3.
What are the key properties of ethane;ethylbenzene;toluene?
ethane;ethylbenzene;toluene has a molecular weight of 865.64 g/mol, XLogP of 23.57, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylbenzene;toluene is sourced from PubChem (CID 159408087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).