ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate

C10H18O2 — CID 89113867

IUPACethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate
SMILES[2H]C([2H])([2H])C1([2H])CCC(C(=O)OCC)CC1
InChIInChI=1S/C10H18O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h8-9H,3-7H2,1-2H3/i2D3,8D
InChIKeyWLXMFQBQKBJYCA-OKIJRMHBSA-N
MW174.28 g/mol
LogP2.38
Rot. Bonds3

About ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate

ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate (PubChem CID 89113867) has the molecular formula C10H18O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate
PubChem CID89113867
Molecular FormulaC10H18O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Nameethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate
SMILES[2H]C([2H])([2H])C1([2H])CCC(C(=O)OCC)CC1
InChIInChI=1S/C10H18O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h8-9H,3-7H2,1-2H3/i2D3,8D
InChIKeyWLXMFQBQKBJYCA-OKIJRMHBSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate
CID 89113877
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 4-(methylaminomethyl)cyclohexane-1-carboxylate
CID 20757661
ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid
CID 161494785
(4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide
CID 58512073
ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate
CID 59569173
ethyl cyclobutanecarboxylate;formic acid
CID 158508137
ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate
CID 148815962

Frequently Asked Questions

What is the IUPAC name of ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate (CID 89113867) is ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate is [2H]C([2H])([2H])C1([2H])CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate?
The InChIKey is WLXMFQBQKBJYCA-OKIJRMHBSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h8-9H,3-7H2,1-2H3/i2D3,8D.
What are the key properties of ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate?
ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate has a molecular weight of 174.28 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 89113867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).