ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate

C10H16O2 — CID 175763412

IUPACethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate
SMILES[2H]C([2H])([2H])C1=CC[C@H](C(=O)OCC)CC1
InChIInChI=1S/C10H16O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4,9H,3,5-7H2,1-2H3/t9-/m0/s1/i2D3
InChIKeyPZTAKMRNULTLOL-IZTXOYSKSA-N
MW171.25 g/mol
LogP2.30
Rot. Bonds3

About ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate

ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 175763412) has the molecular formula C10H16O2 and a molecular weight of 171.25 g/mol. Its IUPAC name is ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate
PubChem CID175763412
Molecular FormulaC10H16O2
Molecular Weight171.25 g/mol
Exact Mass171.13
IUPAC Nameethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate
SMILES[2H]C([2H])([2H])C1=CC[C@H](C(=O)OCC)CC1
InChIInChI=1S/C10H16O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4,9H,3,5-7H2,1-2H3/t9-/m0/s1/i2D3
InChIKeyPZTAKMRNULTLOL-IZTXOYSKSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
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
ethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate
CID 89113877
ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 58485050
ethyl 4-(5-fluoro-2-hydroxyphenyl)cyclohex-3-ene-1-carboxylate
CID 129140658
ethyl 4-(5-fluoro-2-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 58485013

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate (CID 175763412) is ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate is [2H]C([2H])([2H])C1=CC[C@H](C(=O)OCC)CC1.
What is the InChIKey of ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is PZTAKMRNULTLOL-IZTXOYSKSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4,9H,3,5-7H2,1-2H3/t9-/m0/s1/i2D3.
What are the key properties of ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate?
ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 171.25 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 175763412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).