3-(2-cyclohexylpropan-2-yloxy)-2-methyl-3-oxopropanoic acid

C13H22O4 — CID 170442794

IUPAC3-(2-cyclohexylpropan-2-yloxy)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)OC(C)(C)C1CCCCC1
InChIInChI=1S/C13H22O4/c1-9(11(14)15)12(16)17-13(2,3)10-7-5-4-6-8-10/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyDTLMYKFNAARSLS-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.61
Rot. Bonds4

About 3-(2-cyclohexylpropan-2-yloxy)-2-methyl-3-oxopropanoic acid

3-(2-cyclohexylpropan-2-yloxy)-2-methyl-3-oxopropanoic acid (PubChem CID 170442794) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-(2-cyclohexylpropan-2-yloxy)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-cyclohexylpropan-2-yloxy)-2-methyl-3-oxopropanoic acid
PubChem CID170442794
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name3-(2-cyclohexylpropan-2-yloxy)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)OC(C)(C)C1CCCCC1
InChIInChI=1S/C13H22O4/c1-9(11(14)15)12(16)17-13(2,3)10-7-5-4-6-8-10/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyDTLMYKFNAARSLS-UHFFFAOYSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(2-hydroxypropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 2-hydroxypropanoate
CID 58944231
2-cyclohexylpropan-2-yl hydroxy carbonate
CID 23207841
[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,3,3-trimethylbutanoate
CID 123365518
2-cycloheptylpropan-2-yl 2-methylprop-2-enoate
CID 139975270
3-cyclohexyl-2,3-dimethylbutanoic acid
CID 83699558
2-cyclopentylpropan-2-yl 2-methylprop-2-enoate
CID 59130085
2-cyclohexylpropan-2-yl piperidine-1-carboxylate
CID 59148790
acetic acid;tert-butylcyclohexane
CID 69013500
2-[1-(2-cyclohexylpropan-2-ylperoxy)ethyl]hexanoic acid
CID 87921322
2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate
CID 123182543
2-propan-2-ylperoxypropan-2-ylcyclohexane
CID 54182101
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-2-yl 2-methylpropanoate
CID 59782916

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylpropan-2-yloxy)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(2-cyclohexylpropan-2-yloxy)-2-methyl-3-oxopropanoic acid (CID 170442794) is 3-(2-cyclohexylpropan-2-yloxy)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-cyclohexylpropan-2-yloxy)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2-cyclohexylpropan-2-yloxy)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)OC(C)(C)C1CCCCC1.
What is the InChIKey of 3-(2-cyclohexylpropan-2-yloxy)-2-methyl-3-oxopropanoic acid?
The InChIKey is DTLMYKFNAARSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(11(14)15)12(16)17-13(2,3)10-7-5-4-6-8-10/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-cyclohexylpropan-2-yloxy)-2-methyl-3-oxopropanoic acid?
3-(2-cyclohexylpropan-2-yloxy)-2-methyl-3-oxopropanoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylpropan-2-yloxy)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 170442794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).