1,7-dideuterioheptane

C7H16 — CID 150574490

IUPAC1,7-dideuterioheptane
SMILES[2H]CCCCCCC[2H]
InChIInChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1D,2D
InChIKeyIMNFDUFMRHMDMM-QDNHWIQGSA-N
MW102.22 g/mol
LogP2.98
Rot. Bonds6

About 1,7-dideuterioheptane

1,7-dideuterioheptane (PubChem CID 150574490) has the molecular formula C7H16 and a molecular weight of 102.22 g/mol. Its IUPAC name is 1,7-dideuterioheptane.

Molecular Properties

Compound Name1,7-dideuterioheptane
PubChem CID150574490
Molecular FormulaC7H16
Molecular Weight102.22 g/mol
Exact Mass102.14
IUPAC Name1,7-dideuterioheptane
SMILES[2H]CCCCCCC[2H]
InChIInChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1D,2D
InChIKeyIMNFDUFMRHMDMM-QDNHWIQGSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.22
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

1,16-dideuteriohexadecane
CID 150004781
1-deuteriononadecane
CID 175850975
1-deuteriodecane
CID 10877229
1-deuterioheptane
CID 59547460
5-deuteriopentan-1-ol
CID 58290914
3,7-dideuteriohept-1-ene
CID 152644056
6-deuteriohex-1-ene
CID 134979988
CID 161246447
CID 161246447
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
hexadecane;pentadecane
CID 159687875

Frequently Asked Questions

What is the IUPAC name of 1,7-dideuterioheptane?
The IUPAC name of 1,7-dideuterioheptane (CID 150574490) is 1,7-dideuterioheptane.
What is the SMILES notation for 1,7-dideuterioheptane?
The canonical SMILES for 1,7-dideuterioheptane is [2H]CCCCCCC[2H].
What is the InChIKey of 1,7-dideuterioheptane?
The InChIKey is IMNFDUFMRHMDMM-QDNHWIQGSA-N. The full InChI is InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1D,2D.
What are the key properties of 1,7-dideuterioheptane?
1,7-dideuterioheptane has a molecular weight of 102.22 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dideuterioheptane is sourced from PubChem (CID 150574490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).