ethane;1-methylcyclobutene;1-methylcyclohexa-1,3-diene;1-methylcyclohexene;2-methylcyclopenta-1,3-diene;1-methylcyclopentene;toluene

C50H92 — CID 159924245

IUPACethane;1-methylcyclobutene;1-methylcyclohexa-1,3-diene;1-methylcyclohexene;2-methylcyclopenta-1,3-diene;1-methylcyclopentene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC1=CC=CCC1.CC1=CCC1.CC1=CCC=C1.CC1=CCCC1.CC1=CCCCC1.Cc1ccccc1
InChIInChI=1S/C7H12.C7H10.C7H8.C6H10.C6H8.C5H8.6C2H6/c3*1-7-5-3-2-4-6-7;2*1-6-4-2-3-5-6;1-5-3-2-4-5;6*1-2/h5H,2-4,6H2,1H3;2-3,5H,4,6H2,1H3;2-6H,1H3;4H,2-3,5H2,1H3;2,4-5H,3H2,1H3;3H,2,4H2,1H3;6*1-2H3
InChIKeyNYUMOLJZNIDKOJ-UHFFFAOYSA-N
MW693.29 g/mol
LogP18.68
Rot. Bonds

About ethane;1-methylcyclobutene;1-methylcyclohexa-1,3-diene;1-methylcyclohexene;2-methylcyclopenta-1,3-diene;1-methylcyclopentene;toluene

ethane;1-methylcyclobutene;1-methylcyclohexa-1,3-diene;1-methylcyclohexene;2-methylcyclopenta-1,3-diene;1-methylcyclopentene;toluene (PubChem CID 159924245) has the molecular formula C50H92 and a molecular weight of 693.29 g/mol. Its IUPAC name is ethane;1-methylcyclobutene;1-methylcyclohexa-1,3-diene;1-methylcyclohexene;2-methylcyclopenta-1,3-diene;1-methylcyclopentene;toluene.

Molecular Properties

Compound Nameethane;1-methylcyclobutene;1-methylcyclohexa-1,3-diene;1-methylcyclohexene;2-methylcyclopenta-1,3-diene;1-methylcyclopentene;toluene
PubChem CID159924245
Molecular FormulaC50H92
Molecular Weight693.29 g/mol
Exact Mass692.72
IUPAC Nameethane;1-methylcyclobutene;1-methylcyclohexa-1,3-diene;1-methylcyclohexene;2-methylcyclopenta-1,3-diene;1-methylcyclopentene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC1=CC=CCC1.CC1=CCC1.CC1=CCC=C1.CC1=CCCC1.CC1=CCCCC1.Cc1ccccc1
InChIInChI=1S/C7H12.C7H10.C7H8.C6H10.C6H8.C5H8.6C2H6/c3*1-7-5-3-2-4-6-7;2*1-6-4-2-3-5-6;1-5-3-2-4-5;6*1-2/h5H,2-4,6H2,1H3;2-3,5H,4,6H2,1H3;2-6H,1H3;4H,2-3,5H2,1H3;2,4-5H,3H2,1H3;3H,2,4H2,1H3;6*1-2H3
InChIKeyNYUMOLJZNIDKOJ-UHFFFAOYSA-N
XLogP18.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.29
LogP ≤ 518.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methylcyclobutene;1-methylcyclohexa-1,3-diene;1-methylcyclohexene;2-methylcyclopenta-1,3-diene;1-methylcyclopentene;toluene?
The IUPAC name of ethane;1-methylcyclobutene;1-methylcyclohexa-1,3-diene;1-methylcyclohexene;2-methylcyclopenta-1,3-diene;1-methylcyclopentene;toluene (CID 159924245) is ethane;1-methylcyclobutene;1-methylcyclohexa-1,3-diene;1-methylcyclohexene;2-methylcyclopenta-1,3-diene;1-methylcyclopentene;toluene.
What is the SMILES notation for ethane;1-methylcyclobutene;1-methylcyclohexa-1,3-diene;1-methylcyclohexene;2-methylcyclopenta-1,3-diene;1-methylcyclopentene;toluene?
The canonical SMILES for ethane;1-methylcyclobutene;1-methylcyclohexa-1,3-diene;1-methylcyclohexene;2-methylcyclopenta-1,3-diene;1-methylcyclopentene;toluene is CC.CC.CC.CC.CC.CC.CC1=CC=CCC1.CC1=CCC1.CC1=CCC=C1.CC1=CCCC1.CC1=CCCCC1.Cc1ccccc1.
What is the InChIKey of ethane;1-methylcyclobutene;1-methylcyclohexa-1,3-diene;1-methylcyclohexene;2-methylcyclopenta-1,3-diene;1-methylcyclopentene;toluene?
The InChIKey is NYUMOLJZNIDKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.C7H10.C7H8.C6H10.C6H8.C5H8.6C2H6/c3*1-7-5-3-2-4-6-7;2*1-6-4-2-3-5-6;1-5-3-2-4-5;6*1-2/h5H,2-4,6H2,1H3;2-3,5H,4,6H2,1H3;2-6H,1H3;4H,2-3,5H2,1H3;2,4-5H,3H2,1H3;3H,2,4H2,1H3;6*1-2H3.
What are the key properties of ethane;1-methylcyclobutene;1-methylcyclohexa-1,3-diene;1-methylcyclohexene;2-methylcyclopenta-1,3-diene;1-methylcyclopentene;toluene?
ethane;1-methylcyclobutene;1-methylcyclohexa-1,3-diene;1-methylcyclohexene;2-methylcyclopenta-1,3-diene;1-methylcyclopentene;toluene has a molecular weight of 693.29 g/mol, XLogP of 18.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylcyclobutene;1-methylcyclohexa-1,3-diene;1-methylcyclohexene;2-methylcyclopenta-1,3-diene;1-methylcyclopentene;toluene is sourced from PubChem (CID 159924245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).