ethane;tris(heptane);propane

C31H76 — CID 158842848

IUPACethane;tris(heptane);propane
SMILESCC.CC.CCC.CCC.CCCCCCC.CCCCCCC.CCCCCCC
InChIInChI=1S/3C7H16.2C3H8.2C2H6/c3*1-3-5-7-6-4-2;2*1-3-2;2*1-2/h3*3-7H2,1-2H3;2*3H2,1-2H3;2*1-2H3
InChIKeyIYLQDCXKPGFIRR-UHFFFAOYSA-N
MW448.95 g/mol
LogP13.82
Rot. Bonds12

About ethane;tris(heptane);propane

ethane;tris(heptane);propane (PubChem CID 158842848) has the molecular formula C31H76 and a molecular weight of 448.95 g/mol. Its IUPAC name is ethane;tris(heptane);propane.

Molecular Properties

Compound Nameethane;tris(heptane);propane
PubChem CID158842848
Molecular FormulaC31H76
Molecular Weight448.95 g/mol
Exact Mass448.59
IUPAC Nameethane;tris(heptane);propane
SMILESCC.CC.CCC.CCC.CCCCCCC.CCCCCCC.CCCCCCC
InChIInChI=1S/3C7H16.2C3H8.2C2H6/c3*1-3-5-7-6-4-2;2*1-3-2;2*1-2/h3*3-7H2,1-2H3;2*3H2,1-2H3;2*1-2H3
InChIKeyIYLQDCXKPGFIRR-UHFFFAOYSA-N
XLogP13.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 513.82
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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CID 143981738
ethane;bis(hexane);propane
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butane;ethane;hexane;propane
CID 167704000
ethane;heptane;methane
CID 142916060
ethane;methane;octane
CID 158155293
butane;ethane;heptane
CID 143121250
ethane;heptane;pentane
CID 142269041
ethane;methane;tridecane
CID 159295261
CID 161246447
CID 161246447
dohexacontane
CID 522644
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782

Frequently Asked Questions

What is the IUPAC name of ethane;tris(heptane);propane?
The IUPAC name of ethane;tris(heptane);propane (CID 158842848) is ethane;tris(heptane);propane.
What is the SMILES notation for ethane;tris(heptane);propane?
The canonical SMILES for ethane;tris(heptane);propane is CC.CC.CCC.CCC.CCCCCCC.CCCCCCC.CCCCCCC.
What is the InChIKey of ethane;tris(heptane);propane?
The InChIKey is IYLQDCXKPGFIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H16.2C3H8.2C2H6/c3*1-3-5-7-6-4-2;2*1-3-2;2*1-2/h3*3-7H2,1-2H3;2*3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;tris(heptane);propane?
ethane;tris(heptane);propane has a molecular weight of 448.95 g/mol, XLogP of 13.82, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tris(heptane);propane is sourced from PubChem (CID 158842848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).