ethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate

C11H20O2 — CID 89113877

IUPACethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate
SMILES[2H]C([2H])([2H])C([2H])([2H])C1([2H])CCC(C(=O)OCC)CC1
InChIInChI=1S/C11H20O2/c1-3-9-5-7-10(8-6-9)11(12)13-4-2/h9-10H,3-8H2,1-2H3/i1D3,3D2,9D
InChIKeyRLVLCBPZRSBHFM-BNRMTYIDSA-N
MW190.32 g/mol
LogP2.77
Rot. Bonds4

About ethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate

ethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate (PubChem CID 89113877) has the molecular formula C11H20O2 and a molecular weight of 190.32 g/mol. Its IUPAC name is ethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate
PubChem CID89113877
Molecular FormulaC11H20O2
Molecular Weight190.32 g/mol
Exact Mass190.18
IUPAC Nameethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate
SMILES[2H]C([2H])([2H])C([2H])([2H])C1([2H])CCC(C(=O)OCC)CC1
InChIInChI=1S/C11H20O2/c1-3-9-5-7-10(8-6-9)11(12)13-4-2/h9-10H,3-8H2,1-2H3/i1D3,3D2,9D
InChIKeyRLVLCBPZRSBHFM-BNRMTYIDSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate
CID 89113867
4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylic acid
CID 89113874
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
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 (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate
CID 175763412

Frequently Asked Questions

What is the IUPAC name of ethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate (CID 89113877) is ethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate is [2H]C([2H])([2H])C([2H])([2H])C1([2H])CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate?
The InChIKey is RLVLCBPZRSBHFM-BNRMTYIDSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-9-5-7-10(8-6-9)11(12)13-4-2/h9-10H,3-8H2,1-2H3/i1D3,3D2,9D.
What are the key properties of ethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate?
ethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate has a molecular weight of 190.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 89113877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).