1-tritioheptane

C7H16 — CID 59965144

IUPAC1-tritioheptane
SMILES[3H]CCCCCCC
InChIInChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1T
InChIKeyIMNFDUFMRHMDMM-CNRUNOGKSA-N
MW102.21 g/mol
LogP2.98
Rot. Bonds5

About 1-tritioheptane

1-tritioheptane (PubChem CID 59965144) has the molecular formula C7H16 and a molecular weight of 102.21 g/mol. Its IUPAC name is 1-tritioheptane.

Molecular Properties

Compound Name1-tritioheptane
PubChem CID59965144
Molecular FormulaC7H16
Molecular Weight102.21 g/mol
Exact Mass102.13
IUPAC Name1-tritioheptane
SMILES[3H]CCCCCCC
InChIInChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1T
InChIKeyIMNFDUFMRHMDMM-CNRUNOGKSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.21
LogP ≤ 52.98
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

methane;1-tritiohexane
CID 158955574
dohexacontane
CID 522644
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
henoctacontane
CID 22086342
CID 161246447
CID 161246447
triacontane
CID 12535
dictane
CID 19848341
heptahectane
CID 123338944

Frequently Asked Questions

What is the IUPAC name of 1-tritioheptane?
The IUPAC name of 1-tritioheptane (CID 59965144) is 1-tritioheptane.
What is the SMILES notation for 1-tritioheptane?
The canonical SMILES for 1-tritioheptane is [3H]CCCCCCC.
What is the InChIKey of 1-tritioheptane?
The InChIKey is IMNFDUFMRHMDMM-CNRUNOGKSA-N. The full InChI is InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1T.
What are the key properties of 1-tritioheptane?
1-tritioheptane has a molecular weight of 102.21 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tritioheptane is sourced from PubChem (CID 59965144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).