1,1,1,2,4,4-hexadeuterio-2,3,3-trimethylpentane

C8H18 — CID 158741711

IUPAC1,1,1,2,4,4-hexadeuterio-2,3,3-trimethylpentane
SMILES[2H]C([2H])([2H])C([2H])(C)C(C)(C)C([2H])([2H])C
InChIInChI=1S/C8H18/c1-6-8(4,5)7(2)3/h7H,6H2,1-5H3/i2D3,6D2,7D
InChIKeyOKVWYBALHQFVFP-PGLKUBNHSA-N
MW120.27 g/mol
LogP3.08
Rot. Bonds3

About 1,1,1,2,4,4-hexadeuterio-2,3,3-trimethylpentane

1,1,1,2,4,4-hexadeuterio-2,3,3-trimethylpentane (PubChem CID 158741711) has the molecular formula C8H18 and a molecular weight of 120.27 g/mol. Its IUPAC name is 1,1,1,2,4,4-hexadeuterio-2,3,3-trimethylpentane.

Molecular Properties

Compound Name1,1,1,2,4,4-hexadeuterio-2,3,3-trimethylpentane
PubChem CID158741711
Molecular FormulaC8H18
Molecular Weight120.27 g/mol
Exact Mass120.18
IUPAC Name1,1,1,2,4,4-hexadeuterio-2,3,3-trimethylpentane
SMILES[2H]C([2H])([2H])C([2H])(C)C(C)(C)C([2H])([2H])C
InChIInChI=1S/C8H18/c1-6-8(4,5)7(2)3/h7H,6H2,1-5H3/i2D3,6D2,7D
InChIKeyOKVWYBALHQFVFP-PGLKUBNHSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.27
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,4,4-hexadeuterio-2,3,3-trimethylpentane?
The IUPAC name of 1,1,1,2,4,4-hexadeuterio-2,3,3-trimethylpentane (CID 158741711) is 1,1,1,2,4,4-hexadeuterio-2,3,3-trimethylpentane.
What is the SMILES notation for 1,1,1,2,4,4-hexadeuterio-2,3,3-trimethylpentane?
The canonical SMILES for 1,1,1,2,4,4-hexadeuterio-2,3,3-trimethylpentane is [2H]C([2H])([2H])C([2H])(C)C(C)(C)C([2H])([2H])C.
What is the InChIKey of 1,1,1,2,4,4-hexadeuterio-2,3,3-trimethylpentane?
The InChIKey is OKVWYBALHQFVFP-PGLKUBNHSA-N. The full InChI is InChI=1S/C8H18/c1-6-8(4,5)7(2)3/h7H,6H2,1-5H3/i2D3,6D2,7D.
What are the key properties of 1,1,1,2,4,4-hexadeuterio-2,3,3-trimethylpentane?
1,1,1,2,4,4-hexadeuterio-2,3,3-trimethylpentane has a molecular weight of 120.27 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,4,4-hexadeuterio-2,3,3-trimethylpentane is sourced from PubChem (CID 158741711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).