3,3-dideuterio-1-(3,3-dimethyloxiran-2-yl)-2-(trideuteriomethyl)prop-2-en-1-ol

C8H14O2 — CID 10749333

IUPAC3,3-dideuterio-1-(3,3-dimethyloxiran-2-yl)-2-(trideuteriomethyl)prop-2-en-1-ol
SMILES[2H]C([2H])=C(C(O)C1OC1(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C8H14O2/c1-5(2)6(9)7-8(3,4)10-7/h6-7,9H,1H2,2-4H3/i1D2,2D3
InChIKeyJZWIDSCLUBBBPK-KPAILUHGSA-N
MW147.23 g/mol
LogP1.10
Rot. Bonds3

About 3,3-dideuterio-1-(3,3-dimethyloxiran-2-yl)-2-(trideuteriomethyl)prop-2-en-1-ol

3,3-dideuterio-1-(3,3-dimethyloxiran-2-yl)-2-(trideuteriomethyl)prop-2-en-1-ol (PubChem CID 10749333) has the molecular formula C8H14O2 and a molecular weight of 147.23 g/mol. Its IUPAC name is 3,3-dideuterio-1-(3,3-dimethyloxiran-2-yl)-2-(trideuteriomethyl)prop-2-en-1-ol.

Molecular Properties

Compound Name3,3-dideuterio-1-(3,3-dimethyloxiran-2-yl)-2-(trideuteriomethyl)prop-2-en-1-ol
PubChem CID10749333
Molecular FormulaC8H14O2
Molecular Weight147.23 g/mol
Exact Mass147.13
IUPAC Name3,3-dideuterio-1-(3,3-dimethyloxiran-2-yl)-2-(trideuteriomethyl)prop-2-en-1-ol
SMILES[2H]C([2H])=C(C(O)C1OC1(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C8H14O2/c1-5(2)6(9)7-8(3,4)10-7/h6-7,9H,1H2,2-4H3/i1D2,2D3
InChIKeyJZWIDSCLUBBBPK-KPAILUHGSA-N
XLogP1.10
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.23
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dideuterio-1-(3,3-dimethyloxiran-2-yl)-2-(trideuteriomethyl)prop-2-en-1-ol?
The IUPAC name of 3,3-dideuterio-1-(3,3-dimethyloxiran-2-yl)-2-(trideuteriomethyl)prop-2-en-1-ol (CID 10749333) is 3,3-dideuterio-1-(3,3-dimethyloxiran-2-yl)-2-(trideuteriomethyl)prop-2-en-1-ol.
What is the SMILES notation for 3,3-dideuterio-1-(3,3-dimethyloxiran-2-yl)-2-(trideuteriomethyl)prop-2-en-1-ol?
The canonical SMILES for 3,3-dideuterio-1-(3,3-dimethyloxiran-2-yl)-2-(trideuteriomethyl)prop-2-en-1-ol is [2H]C([2H])=C(C(O)C1OC1(C)C)C([2H])([2H])[2H].
What is the InChIKey of 3,3-dideuterio-1-(3,3-dimethyloxiran-2-yl)-2-(trideuteriomethyl)prop-2-en-1-ol?
The InChIKey is JZWIDSCLUBBBPK-KPAILUHGSA-N. The full InChI is InChI=1S/C8H14O2/c1-5(2)6(9)7-8(3,4)10-7/h6-7,9H,1H2,2-4H3/i1D2,2D3.
What are the key properties of 3,3-dideuterio-1-(3,3-dimethyloxiran-2-yl)-2-(trideuteriomethyl)prop-2-en-1-ol?
3,3-dideuterio-1-(3,3-dimethyloxiran-2-yl)-2-(trideuteriomethyl)prop-2-en-1-ol has a molecular weight of 147.23 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dideuterio-1-(3,3-dimethyloxiran-2-yl)-2-(trideuteriomethyl)prop-2-en-1-ol is sourced from PubChem (CID 10749333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).