bis(heptane);toluene

C21H40 — CID 157306102

IUPACbis(heptane);toluene
SMILESCCCCCCC.CCCCCCC.Cc1ccccc1
InChIInChI=1S/C7H8.2C7H16/c1-7-5-3-2-4-6-7;2*1-3-5-7-6-4-2/h2-6H,1H3;2*3-7H2,1-2H3
InChIKeyBCMJPPQMXSODDM-UHFFFAOYSA-N
MW292.55 g/mol
LogP7.95
Rot. Bonds8

About bis(heptane);toluene

bis(heptane);toluene (PubChem CID 157306102) has the molecular formula C21H40 and a molecular weight of 292.55 g/mol. Its IUPAC name is bis(heptane);toluene.

Molecular Properties

Compound Namebis(heptane);toluene
PubChem CID157306102
Molecular FormulaC21H40
Molecular Weight292.55 g/mol
Exact Mass292.31
IUPAC Namebis(heptane);toluene
SMILESCCCCCCC.CCCCCCC.Cc1ccccc1
InChIInChI=1S/C7H8.2C7H16/c1-7-5-3-2-4-6-7;2*1-3-5-7-6-4-2/h2-6H,1H3;2*3-7H2,1-2H3
InChIKeyBCMJPPQMXSODDM-UHFFFAOYSA-N
XLogP7.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.55
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(heptane);toluene?
The IUPAC name of bis(heptane);toluene (CID 157306102) is bis(heptane);toluene.
What is the SMILES notation for bis(heptane);toluene?
The canonical SMILES for bis(heptane);toluene is CCCCCCC.CCCCCCC.Cc1ccccc1.
What is the InChIKey of bis(heptane);toluene?
The InChIKey is BCMJPPQMXSODDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.2C7H16/c1-7-5-3-2-4-6-7;2*1-3-5-7-6-4-2/h2-6H,1H3;2*3-7H2,1-2H3.
What are the key properties of bis(heptane);toluene?
bis(heptane);toluene has a molecular weight of 292.55 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(heptane);toluene is sourced from PubChem (CID 157306102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).