(3S)-2,2,3-trideuterio-4-methyl-3-(trideuteriomethyl)pentane

C7H16 — CID 159519461

IUPAC(3S)-2,2,3-trideuterio-4-methyl-3-(trideuteriomethyl)pentane
SMILES[2H]C([2H])([2H])[C@]([2H])(C(C)C)C([2H])([2H])C
InChIInChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3/t7-/m0/s1/i4D3,5D2,7D
InChIKeyWGECXQBGLLYSFP-XQSKGCSKSA-N
MW106.24 g/mol
LogP2.69
Rot. Bonds3

About (3S)-2,2,3-trideuterio-4-methyl-3-(trideuteriomethyl)pentane

(3S)-2,2,3-trideuterio-4-methyl-3-(trideuteriomethyl)pentane (PubChem CID 159519461) has the molecular formula C7H16 and a molecular weight of 106.24 g/mol. Its IUPAC name is (3S)-2,2,3-trideuterio-4-methyl-3-(trideuteriomethyl)pentane.

Molecular Properties

Compound Name(3S)-2,2,3-trideuterio-4-methyl-3-(trideuteriomethyl)pentane
PubChem CID159519461
Molecular FormulaC7H16
Molecular Weight106.24 g/mol
Exact Mass106.16
IUPAC Name(3S)-2,2,3-trideuterio-4-methyl-3-(trideuteriomethyl)pentane
SMILES[2H]C([2H])([2H])[C@]([2H])(C(C)C)C([2H])([2H])C
InChIInChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3/t7-/m0/s1/i4D3,5D2,7D
InChIKeyWGECXQBGLLYSFP-XQSKGCSKSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2,3-trideuterio-4-methyl-3-(trideuteriomethyl)pentane?
The IUPAC name of (3S)-2,2,3-trideuterio-4-methyl-3-(trideuteriomethyl)pentane (CID 159519461) is (3S)-2,2,3-trideuterio-4-methyl-3-(trideuteriomethyl)pentane.
What is the SMILES notation for (3S)-2,2,3-trideuterio-4-methyl-3-(trideuteriomethyl)pentane?
The canonical SMILES for (3S)-2,2,3-trideuterio-4-methyl-3-(trideuteriomethyl)pentane is [2H]C([2H])([2H])[C@]([2H])(C(C)C)C([2H])([2H])C.
What is the InChIKey of (3S)-2,2,3-trideuterio-4-methyl-3-(trideuteriomethyl)pentane?
The InChIKey is WGECXQBGLLYSFP-XQSKGCSKSA-N. The full InChI is InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3/t7-/m0/s1/i4D3,5D2,7D.
What are the key properties of (3S)-2,2,3-trideuterio-4-methyl-3-(trideuteriomethyl)pentane?
(3S)-2,2,3-trideuterio-4-methyl-3-(trideuteriomethyl)pentane has a molecular weight of 106.24 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2,3-trideuterio-4-methyl-3-(trideuteriomethyl)pentane is sourced from PubChem (CID 159519461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).