4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylic acid

C9H16O2 — CID 89113874

IUPAC4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C1([2H])CCC(C(=O)O)CC1
InChIInChI=1S/C9H16O2/c1-2-7-3-5-8(6-4-7)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/i1D3,2D2,7D
InChIKeyUNROFSAOTBVBBT-DTHBTZQSSA-N
MW162.26 g/mol
LogP2.29
Rot. Bonds3

About 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylic acid

4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylic acid (PubChem CID 89113874) has the molecular formula C9H16O2 and a molecular weight of 162.26 g/mol. Its IUPAC name is 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylic acid
PubChem CID89113874
Molecular FormulaC9H16O2
Molecular Weight162.26 g/mol
Exact Mass162.15
IUPAC Name4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C1([2H])CCC(C(=O)O)CC1
InChIInChI=1S/C9H16O2/c1-2-7-3-5-8(6-4-7)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/i1D3,2D2,7D
InChIKeyUNROFSAOTBVBBT-DTHBTZQSSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethyl 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylate
CID 89113877
cyclopropanecarboxylic acid;hydroiodide
CID 67700319
cyclohexane-1,4-dicarboxylic acid;hydrobromide
CID 70215185
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
4-(cyclopropylmethyl)cyclohexane-1-carboxylic acid
CID 126845693
cyclohexane-1,4-dicarboxylic acid;prop-1-ene
CID 70631081
CID 173230624
CID 173230624
4-ethylcyclohexane-1-carboxylic acid;hydrochloride
CID 67721587
4-[[bis(2-methylpropyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 21470529
cyclohexane-1,4-dicarboxylic acid;formic acid
CID 157153528

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylic acid (CID 89113874) is 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylic acid is [2H]C([2H])([2H])C([2H])([2H])C1([2H])CCC(C(=O)O)CC1.
What is the InChIKey of 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylic acid?
The InChIKey is UNROFSAOTBVBBT-DTHBTZQSSA-N. The full InChI is InChI=1S/C9H16O2/c1-2-7-3-5-8(6-4-7)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/i1D3,2D2,7D.
What are the key properties of 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylic acid?
4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylic acid has a molecular weight of 162.26 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-4-(1,1,2,2,2-pentadeuterioethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 89113874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).