3-hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-2-ol

C7H14O3 — CID 10866509

IUPAC3-hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-2-ol
SMILES[2H]C([2H])([2H])C(=C)C(OO)C(C)(C)O
InChIInChI=1S/C7H14O3/c1-5(2)6(10-9)7(3,4)8/h6,8-9H,1H2,2-4H3/i2D3
InChIKeyJROWKWMCCZEGRL-BMSJAHLVSA-N
MW149.20 g/mol
LogP1.19
Rot. Bonds4

About 3-hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-2-ol

3-hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-2-ol (PubChem CID 10866509) has the molecular formula C7H14O3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 3-hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-2-ol.

Molecular Properties

Compound Name3-hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-2-ol
PubChem CID10866509
Molecular FormulaC7H14O3
Molecular Weight149.20 g/mol
Exact Mass149.11
IUPAC Name3-hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-2-ol
SMILES[2H]C([2H])([2H])C(=C)C(OO)C(C)(C)O
InChIInChI=1S/C7H14O3/c1-5(2)6(10-9)7(3,4)8/h6,8-9H,1H2,2-4H3/i2D3
InChIKeyJROWKWMCCZEGRL-BMSJAHLVSA-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'}

Analyze 3-hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-2-ol?
The IUPAC name of 3-hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-2-ol (CID 10866509) is 3-hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-2-ol.
What is the SMILES notation for 3-hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-2-ol?
The canonical SMILES for 3-hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-2-ol is [2H]C([2H])([2H])C(=C)C(OO)C(C)(C)O.
What is the InChIKey of 3-hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-2-ol?
The InChIKey is JROWKWMCCZEGRL-BMSJAHLVSA-N. The full InChI is InChI=1S/C7H14O3/c1-5(2)6(10-9)7(3,4)8/h6,8-9H,1H2,2-4H3/i2D3.
What are the key properties of 3-hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-2-ol?
3-hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-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 3-hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-2-ol is sourced from PubChem (CID 10866509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).