(1-cyclohexyloxy-2,2-dimethylpropyl) 4-(2-methylbutan-2-yl)benzoate

C23H36O3 — CID 118067347

IUPAC(1-cyclohexyloxy-2,2-dimethylpropyl) 4-(2-methylbutan-2-yl)benzoate
SMILESCCC(C)(C)c1ccc(C(=O)OC(OC2CCCCC2)C(C)(C)C)cc1
InChIInChI=1S/C23H36O3/c1-7-23(5,6)18-15-13-17(14-16-18)20(24)26-21(22(2,3)4)25-19-11-9-8-10-12-19/h13-16,19,21H,7-12H2,1-6H3
InChIKeyXZUMJMSCFMVETD-UHFFFAOYSA-N
MW360.54 g/mol
LogP6.25
Rot. Bonds6

About (1-cyclohexyloxy-2,2-dimethylpropyl) 4-(2-methylbutan-2-yl)benzoate

(1-cyclohexyloxy-2,2-dimethylpropyl) 4-(2-methylbutan-2-yl)benzoate (PubChem CID 118067347) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (1-cyclohexyloxy-2,2-dimethylpropyl) 4-(2-methylbutan-2-yl)benzoate.

Molecular Properties

Compound Name(1-cyclohexyloxy-2,2-dimethylpropyl) 4-(2-methylbutan-2-yl)benzoate
PubChem CID118067347
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(1-cyclohexyloxy-2,2-dimethylpropyl) 4-(2-methylbutan-2-yl)benzoate
SMILESCCC(C)(C)c1ccc(C(=O)OC(OC2CCCCC2)C(C)(C)C)cc1
InChIInChI=1S/C23H36O3/c1-7-23(5,6)18-15-13-17(14-16-18)20(24)26-21(22(2,3)4)25-19-11-9-8-10-12-19/h13-16,19,21H,7-12H2,1-6H3
InChIKeyXZUMJMSCFMVETD-UHFFFAOYSA-N
XLogP6.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1-cyclohexyloxy-2,2-dimethylpropyl) 1,2-dimethyl-2,3-dihydro-1H-indene-5-carboxylate
CID 118067355
(1-cyclohexyloxy-2,2-dimethylpropyl) 2-ethyl-2,4-dimethylpentanoate
CID 134286060
cyclohexyl 4-tert-butylbenzenecarboperoxoate
CID 173267759
1-(cyclohexyloxymethoxy)-4-(2-methylbutan-2-yl)benzene
CID 89114083
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736
2-(4-tert-butylbenzoyl)oxypropyl-cyclohexyl-dimethylazanium bromide
CID 78097126
[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
CID 23010917
1-cyclohexyloxyethyl 2-ethyl-2-methylbutanoate
CID 176856964
cyclopentyl 4-(trifluoromethyl)benzoate
CID 599230
[(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride
CID 66584128
1-cyclopentyl-3-[4-(2-methylbutan-2-yl)phenoxy]propan-2-ol
CID 103160587
N-(cyclohexylmethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 6733441

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyloxy-2,2-dimethylpropyl) 4-(2-methylbutan-2-yl)benzoate?
The IUPAC name of (1-cyclohexyloxy-2,2-dimethylpropyl) 4-(2-methylbutan-2-yl)benzoate (CID 118067347) is (1-cyclohexyloxy-2,2-dimethylpropyl) 4-(2-methylbutan-2-yl)benzoate.
What is the SMILES notation for (1-cyclohexyloxy-2,2-dimethylpropyl) 4-(2-methylbutan-2-yl)benzoate?
The canonical SMILES for (1-cyclohexyloxy-2,2-dimethylpropyl) 4-(2-methylbutan-2-yl)benzoate is CCC(C)(C)c1ccc(C(=O)OC(OC2CCCCC2)C(C)(C)C)cc1.
What is the InChIKey of (1-cyclohexyloxy-2,2-dimethylpropyl) 4-(2-methylbutan-2-yl)benzoate?
The InChIKey is XZUMJMSCFMVETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-7-23(5,6)18-15-13-17(14-16-18)20(24)26-21(22(2,3)4)25-19-11-9-8-10-12-19/h13-16,19,21H,7-12H2,1-6H3.
What are the key properties of (1-cyclohexyloxy-2,2-dimethylpropyl) 4-(2-methylbutan-2-yl)benzoate?
(1-cyclohexyloxy-2,2-dimethylpropyl) 4-(2-methylbutan-2-yl)benzoate has a molecular weight of 360.54 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyloxy-2,2-dimethylpropyl) 4-(2-methylbutan-2-yl)benzoate is sourced from PubChem (CID 118067347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).