1-(trideuteriomethyl)-4-(3,3,3-trideuterioprop-1-en-2-yl)cyclohexene;2,2,2-trideuterio-1-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]ethanone

C19H30O — CID 167554979

IUPAC1-(trideuteriomethyl)-4-(3,3,3-trideuterioprop-1-en-2-yl)cyclohexene;2,2,2-trideuterio-1-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]ethanone
SMILES[2H]C([2H])([2H])C(=C)C1CC=C(C([2H])([2H])[2H])CC1.[2H]C([2H])([2H])C(=O)C1CC=C(C([2H])([2H])[2H])CC1
InChIInChI=1S/C10H16.C9H14O/c1-8(2)10-6-4-9(3)5-7-10;1-7-3-5-9(6-4-7)8(2)10/h4,10H,1,5-7H2,2-3H3;3,9H,4-6H2,1-2H3/i2D3,3D3;1D3,2D3
InChIKeyCWVLZMRHTGZBJX-GESDQKDTSA-N
MW286.52 g/mol
LogP5.63
Rot. Bonds6

About 1-(trideuteriomethyl)-4-(3,3,3-trideuterioprop-1-en-2-yl)cyclohexene;2,2,2-trideuterio-1-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]ethanone

1-(trideuteriomethyl)-4-(3,3,3-trideuterioprop-1-en-2-yl)cyclohexene;2,2,2-trideuterio-1-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]ethanone (PubChem CID 167554979) has the molecular formula C19H30O and a molecular weight of 286.52 g/mol. Its IUPAC name is 1-(trideuteriomethyl)-4-(3,3,3-trideuterioprop-1-en-2-yl)cyclohexene;2,2,2-trideuterio-1-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-(trideuteriomethyl)-4-(3,3,3-trideuterioprop-1-en-2-yl)cyclohexene;2,2,2-trideuterio-1-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]ethanone
PubChem CID167554979
Molecular FormulaC19H30O
Molecular Weight286.52 g/mol
Exact Mass286.30
IUPAC Name1-(trideuteriomethyl)-4-(3,3,3-trideuterioprop-1-en-2-yl)cyclohexene;2,2,2-trideuterio-1-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]ethanone
SMILES[2H]C([2H])([2H])C(=C)C1CC=C(C([2H])([2H])[2H])CC1.[2H]C([2H])([2H])C(=O)C1CC=C(C([2H])([2H])[2H])CC1
InChIInChI=1S/C10H16.C9H14O/c1-8(2)10-6-4-9(3)5-7-10;1-7-3-5-9(6-4-7)8(2)10/h4,10H,1,5-7H2,2-3H3;3,9H,4-6H2,1-2H3/i2D3,3D3;1D3,2D3
InChIKeyCWVLZMRHTGZBJX-GESDQKDTSA-N
XLogP5.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.52
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(trideuteriomethyl)-4-(3,3,3-trideuterioprop-1-en-2-yl)cyclohexene;2,2,2-trideuterio-1-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]ethanone with MolForge

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Related Compounds

ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate
CID 175763412
ethyl 4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate;(1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylic acid;(1S)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylic acid
CID 167672263
ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene
CID 67811623
1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione
CID 130027299
(4R)-2-deuterio-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 10796799
(1E,5E,8R,10R)-1,5-dimethyl-8,10-bis(prop-1-en-2-yl)cyclododeca-1,5-diene
CID 14192378
2-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]propan-2-ol
CID 175869435
2-methyl-1-(4-methylcyclohex-3-en-1-yl)propan-1-one
CID 89484122
imidazolidine-2,4-dione;1-methyl-4-prop-1-en-2-ylcyclohexene
CID 131964076
(1R,7R)-4,10-dimethyl-14-methylidene-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-ol
CID 162887924
2,2-dimethyl-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-one
CID 169026631
2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-6-en-3-one
CID 101417495

Frequently Asked Questions

What is the IUPAC name of 1-(trideuteriomethyl)-4-(3,3,3-trideuterioprop-1-en-2-yl)cyclohexene;2,2,2-trideuterio-1-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-(trideuteriomethyl)-4-(3,3,3-trideuterioprop-1-en-2-yl)cyclohexene;2,2,2-trideuterio-1-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]ethanone (CID 167554979) is 1-(trideuteriomethyl)-4-(3,3,3-trideuterioprop-1-en-2-yl)cyclohexene;2,2,2-trideuterio-1-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-(trideuteriomethyl)-4-(3,3,3-trideuterioprop-1-en-2-yl)cyclohexene;2,2,2-trideuterio-1-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-(trideuteriomethyl)-4-(3,3,3-trideuterioprop-1-en-2-yl)cyclohexene;2,2,2-trideuterio-1-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]ethanone is [2H]C([2H])([2H])C(=C)C1CC=C(C([2H])([2H])[2H])CC1.[2H]C([2H])([2H])C(=O)C1CC=C(C([2H])([2H])[2H])CC1.
What is the InChIKey of 1-(trideuteriomethyl)-4-(3,3,3-trideuterioprop-1-en-2-yl)cyclohexene;2,2,2-trideuterio-1-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is CWVLZMRHTGZBJX-GESDQKDTSA-N. The full InChI is InChI=1S/C10H16.C9H14O/c1-8(2)10-6-4-9(3)5-7-10;1-7-3-5-9(6-4-7)8(2)10/h4,10H,1,5-7H2,2-3H3;3,9H,4-6H2,1-2H3/i2D3,3D3;1D3,2D3.
What are the key properties of 1-(trideuteriomethyl)-4-(3,3,3-trideuterioprop-1-en-2-yl)cyclohexene;2,2,2-trideuterio-1-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]ethanone?
1-(trideuteriomethyl)-4-(3,3,3-trideuterioprop-1-en-2-yl)cyclohexene;2,2,2-trideuterio-1-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 286.52 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trideuteriomethyl)-4-(3,3,3-trideuterioprop-1-en-2-yl)cyclohexene;2,2,2-trideuterio-1-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 167554979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).