1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane

C7H16 — CID 524600

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2
InChIKeyIMNFDUFMRHMDMM-NEBSKJCTSA-N
MW116.30 g/mol
LogP2.98
Rot. Bonds6

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane (PubChem CID 524600) has the molecular formula C7H16 and a molecular weight of 116.30 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane
PubChem CID524600
Molecular FormulaC7H16
Molecular Weight116.30 g/mol
Exact Mass116.23
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2
InChIKeyIMNFDUFMRHMDMM-NEBSKJCTSA-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 ≤ 500116.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Heptane
CID 8900
Decane
CID 15600
Octane
CID 356
Nonane
CID 8141
Undecane
CID 14257
Tridecane
CID 12388
Dodecane
CID 8182
Tetradecane
CID 12389
(2H18)Octane
CID 519375
Mercury, diheptyl-
CID 40070
(~2~H_20_)Nonane
CID 16212983
Decane-d22
CID 2733135

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane (CID 524600) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane?
The InChIKey is IMNFDUFMRHMDMM-NEBSKJCTSA-N. The full InChI is InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane has a molecular weight of 116.30 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 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane is sourced from PubChem (CID 524600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).