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

C26H40O6 — CID 167672263

IUPACethyl 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
SMILES[2H]C([2H])([2H])C1=CCC(C(=O)OCC)CC1.[2H]C([2H])([2H])C1=CC[C@@H](C(=O)O)CC1.[2H]C([2H])([2H])C1=CC[C@H](C(=O)O)CC1
InChIInChI=1S/C10H16O2.2C8H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9;2*1-6-2-4-7(5-3-6)8(9)10/h4,9H,3,5-7H2,1-2H3;2*2,7H,3-5H2,1H3,(H,9,10)/t;2*7-/m.10/s1/i2D3;2*1D3
InChIKeyUHGOBJUDQUCBFV-OQIWEJONSA-N
MW457.65 g/mol
LogP5.93
Rot. Bonds7

About 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

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 (PubChem CID 167672263) has the molecular formula C26H40O6 and a molecular weight of 457.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID167672263
Molecular FormulaC26H40O6
Molecular Weight457.65 g/mol
Exact Mass457.34
IUPAC Nameethyl 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
SMILES[2H]C([2H])([2H])C1=CCC(C(=O)OCC)CC1.[2H]C([2H])([2H])C1=CC[C@@H](C(=O)O)CC1.[2H]C([2H])([2H])C1=CC[C@H](C(=O)O)CC1
InChIInChI=1S/C10H16O2.2C8H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9;2*1-6-2-4-7(5-3-6)8(9)10/h4,9H,3,5-7H2,1-2H3;2*2,7H,3-5H2,1H3,(H,9,10)/t;2*7-/m.10/s1/i2D3;2*1D3
InChIKeyUHGOBJUDQUCBFV-OQIWEJONSA-N
XLogP5.93
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.65
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate
CID 175763412
lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide
CID 167654030
ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
CID 97177704
ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate
CID 129392349
[(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 100912076
(4-ethoxycarbonylcyclohexen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 75493051
[2,2-dimethyl-3-(4-methylcyclohex-3-ene-1-carbonyl)oxypropyl] 3-methylcyclohex-3-ene-1-carboxylate
CID 102084936
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
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid
CID 162717934
ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid
CID 161494785
ethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate
CID 89113877

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])C1=CCC(C(=O)OCC)CC1.[2H]C([2H])([2H])C1=CC[C@@H](C(=O)O)CC1.[2H]C([2H])([2H])C1=CC[C@H](C(=O)O)CC1.
What is the InChIKey of 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?
The InChIKey is UHGOBJUDQUCBFV-OQIWEJONSA-N. The full InChI is InChI=1S/C10H16O2.2C8H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9;2*1-6-2-4-7(5-3-6)8(9)10/h4,9H,3,5-7H2,1-2H3;2*2,7H,3-5H2,1H3,(H,9,10)/t;2*7-/m.10/s1/i2D3;2*1D3.
What are the key properties of 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?
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 has a molecular weight of 457.65 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167672263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).