[4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate

C30H42O3 — CID 155003824

IUPAC[4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)Oc1ccc(C2(c3ccc(OC(C)(C)CC)cc3)CCCCC2)cc1
InChIInChI=1S/C30H42O3/c1-7-20-28(3,4)27(31)32-25-16-12-23(13-17-25)30(21-10-9-11-22-30)24-14-18-26(19-15-24)33-29(5,6)8-2/h12-19H,7-11,20-22H2,1-6H3
InChIKeyGMTLGUMZKYXEPZ-UHFFFAOYSA-N
MW450.66 g/mol
LogP8.24
Rot. Bonds9

About [4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate

[4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate (PubChem CID 155003824) has the molecular formula C30H42O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is [4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate.

Molecular Properties

Compound Name[4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate
PubChem CID155003824
Molecular FormulaC30H42O3
Molecular Weight450.66 g/mol
Exact Mass450.31
IUPAC Name[4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)Oc1ccc(C2(c3ccc(OC(C)(C)CC)cc3)CCCCC2)cc1
InChIInChI=1S/C30H42O3/c1-7-20-28(3,4)27(31)32-25-16-12-23(13-17-25)30(21-10-9-11-22-30)24-14-18-26(19-15-24)33-29(5,6)8-2/h12-19H,7-11,20-22H2,1-6H3
InChIKeyGMTLGUMZKYXEPZ-UHFFFAOYSA-N
XLogP8.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate
CID 89391826
1-(4-methoxyphenyl)-1-[4-(2-methylbutan-2-yloxy)phenyl]cyclododecane
CID 146482116
[4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate
CID 89026714
1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate
CID 89467822
[4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate
CID 118052021
2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid
CID 131877413
[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate
CID 90454858
[4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate
CID 23405274
(4-benzoylphenyl) 2,2-dimethylpentanoate
CID 70377336
[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate
CID 91405269
[4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate
CID 71326288
[4-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate
CID 138660253

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate?
The IUPAC name of [4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate (CID 155003824) is [4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate.
What is the SMILES notation for [4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate?
The canonical SMILES for [4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)Oc1ccc(C2(c3ccc(OC(C)(C)CC)cc3)CCCCC2)cc1.
What is the InChIKey of [4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate?
The InChIKey is GMTLGUMZKYXEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O3/c1-7-20-28(3,4)27(31)32-25-16-12-23(13-17-25)30(21-10-9-11-22-30)24-14-18-26(19-15-24)33-29(5,6)8-2/h12-19H,7-11,20-22H2,1-6H3.
What are the key properties of [4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate?
[4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate has a molecular weight of 450.66 g/mol, XLogP of 8.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate is sourced from PubChem (CID 155003824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).