1-deuterioheptane

C7H16 — CID 59547460

IUPAC1-deuterioheptane
SMILES[2H]CCCCCCC
InChIInChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1D
InChIKeyIMNFDUFMRHMDMM-MICDWDOJSA-N
MW101.21 g/mol
LogP2.98
Rot. Bonds5

About 1-deuterioheptane

1-deuterioheptane (PubChem CID 59547460) has the molecular formula C7H16 and a molecular weight of 101.21 g/mol. Its IUPAC name is 1-deuterioheptane.

Molecular Properties

Compound Name1-deuterioheptane
PubChem CID59547460
Molecular FormulaC7H16
Molecular Weight101.21 g/mol
Exact Mass101.13
IUPAC Name1-deuterioheptane
SMILES[2H]CCCCCCC
InChIInChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1D
InChIKeyIMNFDUFMRHMDMM-MICDWDOJSA-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 ≤ 500101.21
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

1-deuteriodecane
CID 10877229
1-deuteriononadecane
CID 175850975
1,7-dideuterioheptane
CID 150574490
1,16-dideuteriohexadecane
CID 150004781
heptahectane
CID 123338944
dopentacontahectane
CID 23391374
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
henoctacontane
CID 22086342

Frequently Asked Questions

What is the IUPAC name of 1-deuterioheptane?
The IUPAC name of 1-deuterioheptane (CID 59547460) is 1-deuterioheptane.
What is the SMILES notation for 1-deuterioheptane?
The canonical SMILES for 1-deuterioheptane is [2H]CCCCCCC.
What is the InChIKey of 1-deuterioheptane?
The InChIKey is IMNFDUFMRHMDMM-MICDWDOJSA-N. The full InChI is InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1D.
What are the key properties of 1-deuterioheptane?
1-deuterioheptane has a molecular weight of 101.21 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-deuterioheptane is sourced from PubChem (CID 59547460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).