2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid

C12H20O4 — CID 138968394

IUPAC2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid
SMILESCC(C)(C)C1(OC(=O)C(=O)O)CCCCC1
InChIInChI=1S/C12H20O4/c1-11(2,3)12(7-5-4-6-8-12)16-10(15)9(13)14/h4-8H2,1-3H3,(H,13,14)
InChIKeyDABGFMAATBYOGI-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.36
Rot. Bonds1

About 2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid

2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid (PubChem CID 138968394) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid
PubChem CID138968394
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid
SMILESCC(C)(C)C1(OC(=O)C(=O)O)CCCCC1
InChIInChI=1S/C12H20O4/c1-11(2,3)12(7-5-4-6-8-12)16-10(15)9(13)14/h4-8H2,1-3H3,(H,13,14)
InChIKeyDABGFMAATBYOGI-UHFFFAOYSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-tert-butylcyclopentyl) acetate
CID 58430277
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 19864028
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
(1-tert-butylcyclohexyl) (E)-but-2-enoate
CID 22051816
(1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate
CID 137432473
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;[1-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-methylbutan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;[1-(3-methylpentan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;[1-(3-methylpentan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 161454309
2-(1-tert-butylcyclopentyl)oxycarbonylbenzoic acid
CID 139996064
[1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate
CID 130411165
[1-(2-methylbutan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 139892323
[1-[2-(1-prop-2-enoyloxycyclohexyl)propan-2-yl]cyclohexyl] prop-2-enoate
CID 20502006
[2-[1-(2-methylbutan-2-yl)cyclohexyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 158067621

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid?
The IUPAC name of 2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid (CID 138968394) is 2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid.
What is the SMILES notation for 2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid?
The canonical SMILES for 2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid is CC(C)(C)C1(OC(=O)C(=O)O)CCCCC1.
What is the InChIKey of 2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid?
The InChIKey is DABGFMAATBYOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-11(2,3)12(7-5-4-6-8-12)16-10(15)9(13)14/h4-8H2,1-3H3,(H,13,14).
What are the key properties of 2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid?
2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid has a molecular weight of 228.29 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid is sourced from PubChem (CID 138968394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).