[4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate

C18H26O3 — CID 118052021

IUPAC[4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(C2(O)CCCCC2)cc1
InChIInChI=1S/C18H26O3/c1-4-17(2,3)16(19)21-15-10-8-14(9-11-15)18(20)12-6-5-7-13-18/h8-11,20H,4-7,12-13H2,1-3H3
InChIKeyUMRKSLJAYVEOCM-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.18
Rot. Bonds4

About [4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate

[4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate (PubChem CID 118052021) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is [4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate
PubChem CID118052021
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name[4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(C2(O)CCCCC2)cc1
InChIInChI=1S/C18H26O3/c1-4-17(2,3)16(19)21-15-10-8-14(9-11-15)18(20)12-6-5-7-13-18/h8-11,20H,4-7,12-13H2,1-3H3
InChIKeyUMRKSLJAYVEOCM-UHFFFAOYSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate
CID 89391826
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate
CID 121387882
[4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate
CID 155003824
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
[4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 89397660
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate
CID 90454858
[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate
CID 164747813
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate
CID 135224192

Frequently Asked Questions

What is the IUPAC name of [4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate (CID 118052021) is [4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(C2(O)CCCCC2)cc1.
What is the InChIKey of [4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate?
The InChIKey is UMRKSLJAYVEOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-4-17(2,3)16(19)21-15-10-8-14(9-11-15)18(20)12-6-5-7-13-18/h8-11,20H,4-7,12-13H2,1-3H3.
What are the key properties of [4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate?
[4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate has a molecular weight of 290.40 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118052021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).