cyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate

C32H54O4 — CID 161130899

IUPACcyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C20H32O2.C12H22O2/c1-10-20(8,9)17(21)22-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10/h11-13H,10H2,1-9H3;10H,4-9H2,1-3H3
InChIKeyUMDZSUMRYPRSMI-UHFFFAOYSA-N
MW502.78 g/mol
LogP8.92
Rot. Bonds6

About cyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate

cyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate (PubChem CID 161130899) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is cyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Namecyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
PubChem CID161130899
Molecular FormulaC32H54O4
Molecular Weight502.78 g/mol
Exact Mass502.40
IUPAC Namecyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C20H32O2.C12H22O2/c1-10-20(8,9)17(21)22-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10/h11-13H,10H2,1-9H3;10H,4-9H2,1-3H3
InChIKeyUMDZSUMRYPRSMI-UHFFFAOYSA-N
XLogP8.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 90306744
1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate
CID 158773472
1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate
CID 159524180
(2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[3,5-di(propan-2-yl)phenyl] 2,2-dimethylbutanoate;(4-propan-2-ylphenyl) 2,2-dimethylbutanoate
CID 162136911
tricyclohexyl propane-1,1,1-tricarboxylate
CID 141164819
methane;piperidin-4-yl 2,2-dimethylbutanoate
CID 158089373
thian-2-yl 2,2-dimethylbutanoate
CID 23554134
[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate
CID 59148809
pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 66603061
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate
CID 58040859
bis((2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate);[4-tert-butyl-2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-tert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(2,4-ditert-butylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylcyclohexyl) 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(2,6-ditert-butyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2,4,6-tritert-butylcyclohexyl) 2,2-dimethylbutanoate;[4-(2,3,3-trimethylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 158915797

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate?
The IUPAC name of cyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate (CID 161130899) is cyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate.
What is the SMILES notation for cyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate?
The canonical SMILES for cyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of cyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate?
The InChIKey is UMDZSUMRYPRSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2.C12H22O2/c1-10-20(8,9)17(21)22-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10/h11-13H,10H2,1-9H3;10H,4-9H2,1-3H3.
What are the key properties of cyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate?
cyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate has a molecular weight of 502.78 g/mol, XLogP of 8.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 161130899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).