5,5,5-trideuterio-4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol

C7H14O3 — CID 135040575

IUPAC5,5,5-trideuterio-4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol
SMILES[2H]C([2H])([2H])C(C)(OO)C(=C)C(C)O
InChIInChI=1S/C7H14O3/c1-5(6(2)8)7(3,4)10-9/h6,8-9H,1H2,2-4H3/i3D3
InChIKeyKZQMLYXCVJXXRO-HPRDVNIFSA-N
MW149.20 g/mol
LogP1.19
Rot. Bonds4

About 5,5,5-trideuterio-4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol

5,5,5-trideuterio-4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol (PubChem CID 135040575) has the molecular formula C7H14O3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 5,5,5-trideuterio-4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol.

Molecular Properties

Compound Name5,5,5-trideuterio-4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol
PubChem CID135040575
Molecular FormulaC7H14O3
Molecular Weight149.20 g/mol
Exact Mass149.11
IUPAC Name5,5,5-trideuterio-4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol
SMILES[2H]C([2H])([2H])C(C)(OO)C(=C)C(C)O
InChIInChI=1S/C7H14O3/c1-5(6(2)8)7(3,4)10-9/h6,8-9H,1H2,2-4H3/i3D3
InChIKeyKZQMLYXCVJXXRO-HPRDVNIFSA-N
XLogP1.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2,4-dimethylpent-4-ene-1,3-diol
CID 13129934
4-Methylpent-4-ene-1,3-diol
CID 13327314
2,4-Dimethylpent-4-ene-1,3-diol
CID 13129933
2-Methylhex-5-ene-2,4-diol
CID 102341043
(4R)-2-methylhex-5-ene-2,4-diol
CID 154720886
4-Hydroperoxy-4-methyl-3-methylidenepentan-2-ol
CID 11217331
(3R)-4-methylpent-4-ene-1,3-diol
CID 13327315
(3S)-4-methylpent-4-ene-1,3-diol
CID 13327316
3-Methyl-2-methylidenebutane-1,3-diol
CID 13616436
2-Methylidenebutane-1,3-diol
CID 14866361
4-Hydroperoxy-3-methylidenepentan-2-ol
CID 15645019
3-Methylidenepentane-2,4-diol
CID 19091709

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trideuterio-4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol?
The IUPAC name of 5,5,5-trideuterio-4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol (CID 135040575) is 5,5,5-trideuterio-4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol.
What is the SMILES notation for 5,5,5-trideuterio-4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol?
The canonical SMILES for 5,5,5-trideuterio-4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol is [2H]C([2H])([2H])C(C)(OO)C(=C)C(C)O.
What is the InChIKey of 5,5,5-trideuterio-4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol?
The InChIKey is KZQMLYXCVJXXRO-HPRDVNIFSA-N. The full InChI is InChI=1S/C7H14O3/c1-5(6(2)8)7(3,4)10-9/h6,8-9H,1H2,2-4H3/i3D3.
What are the key properties of 5,5,5-trideuterio-4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol?
5,5,5-trideuterio-4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol has a molecular weight of 149.20 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trideuterio-4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol is sourced from PubChem (CID 135040575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).