1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane

C8H18 — CID 524592

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])(C)C([2H])([2H])[2H]
InChIInChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3/i1D3,2D3,4D2,5D2,6D2,7D2,8D
InChIKeyJVSWJIKNEAIKJW-MPQGGVBNSA-N
MW129.32 g/mol
LogP3.22
Rot. Bonds6

About 1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane

1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane (PubChem CID 524592) has the molecular formula C8H18 and a molecular weight of 129.32 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane
PubChem CID524592
Molecular FormulaC8H18
Molecular Weight129.32 g/mol
Exact Mass129.24
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])(C)C([2H])([2H])[2H]
InChIInChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3/i1D3,2D3,4D2,5D2,6D2,7D2,8D
InChIKeyJVSWJIKNEAIKJW-MPQGGVBNSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane (CID 524592) is 1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])(C)C([2H])([2H])[2H].
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane?
The InChIKey is JVSWJIKNEAIKJW-MPQGGVBNSA-N. The full InChI is InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3/i1D3,2D3,4D2,5D2,6D2,7D2,8D.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane?
1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane has a molecular weight of 129.32 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane is sourced from PubChem (CID 524592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).