ethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene

C21H34 — CID 142426250

IUPACethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene
SMILESCC.CC.CC.CC1=CC=C=CC=C1.Cc1ccccc1
InChIInChI=1S/C8H8.C7H8.3C2H6/c1-8-6-4-2-3-5-7-8;1-7-5-3-2-4-6-7;3*1-2/h2,4-7H,1H3;2-6H,1H3;3*1-2H3
InChIKeyQDIMPNDGFYRMPE-UHFFFAOYSA-N
MW286.50 g/mol
LogP7.29
Rot. Bonds

About ethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene

ethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene (PubChem CID 142426250) has the molecular formula C21H34 and a molecular weight of 286.50 g/mol. Its IUPAC name is ethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene.

Molecular Properties

Compound Nameethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene
PubChem CID142426250
Molecular FormulaC21H34
Molecular Weight286.50 g/mol
Exact Mass286.27
IUPAC Nameethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene
SMILESCC.CC.CC.CC1=CC=C=CC=C1.Cc1ccccc1
InChIInChI=1S/C8H8.C7H8.3C2H6/c1-8-6-4-2-3-5-7-8;1-7-5-3-2-4-6-7;3*1-2/h2,4-7H,1H3;2-6H,1H3;3*1-2H3
InChIKeyQDIMPNDGFYRMPE-UHFFFAOYSA-N
XLogP7.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene?
The IUPAC name of ethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene (CID 142426250) is ethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene.
What is the SMILES notation for ethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene?
The canonical SMILES for ethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene is CC.CC.CC.CC1=CC=C=CC=C1.Cc1ccccc1.
What is the InChIKey of ethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene?
The InChIKey is QDIMPNDGFYRMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C7H8.3C2H6/c1-8-6-4-2-3-5-7-8;1-7-5-3-2-4-6-7;3*1-2/h2,4-7H,1H3;2-6H,1H3;3*1-2H3.
What are the key properties of ethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene?
ethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene has a molecular weight of 286.50 g/mol, XLogP of 7.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene is sourced from PubChem (CID 142426250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).