[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate

C30H42O3 — CID 89391826

IUPAC[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(CC)Oc1ccc(C2(c3ccc(OC(=O)C(C)(C)CC)cc3)CCCCC2)cc1
InChIInChI=1S/C30H42O3/c1-7-28(4,5)27(31)32-25-17-13-23(14-18-25)30(21-11-10-12-22-30)24-15-19-26(20-16-24)33-29(6,8-2)9-3/h13-20H,7-12,21-22H2,1-6H3
InChIKeyONZSVSYYGJZVQM-UHFFFAOYSA-N
MW450.66 g/mol
LogP8.24
Rot. Bonds9

About [4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate

[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate (PubChem CID 89391826) has the molecular formula C30H42O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is [4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate
PubChem CID89391826
Molecular FormulaC30H42O3
Molecular Weight450.66 g/mol
Exact Mass450.31
IUPAC Name[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(CC)Oc1ccc(C2(c3ccc(OC(=O)C(C)(C)CC)cc3)CCCCC2)cc1
InChIInChI=1S/C30H42O3/c1-7-28(4,5)27(31)32-25-17-13-23(14-18-25)30(21-11-10-12-22-30)24-15-19-26(20-16-24)33-29(6,8-2)9-3/h13-20H,7-12,21-22H2,1-6H3
InChIKeyONZSVSYYGJZVQM-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-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate
CID 155003824
[4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate
CID 118052021
2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid
CID 131877413
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate
CID 138525295
1-(4-methoxyphenyl)-1-[4-(2-methylbutan-2-yloxy)phenyl]cyclododecane
CID 146482116
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate
CID 89026714
[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate
CID 90454858
[4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate
CID 139704599
[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate
CID 58453565
[4-[1-[4-[1-(4-tert-butylphenoxy)-1-oxopropan-2-yl]oxyphenyl]cyclohexyl]phenyl] 3-[4-[4-[2-(4-tert-butylphenoxy)-2-methylbutanoyl]oxyphenyl]phenoxy]-2-ethyl-2-methylbutanoate
CID 88586646

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate (CID 89391826) is [4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate is CCC(C)(CC)Oc1ccc(C2(c3ccc(OC(=O)C(C)(C)CC)cc3)CCCCC2)cc1.
What is the InChIKey of [4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate?
The InChIKey is ONZSVSYYGJZVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O3/c1-7-28(4,5)27(31)32-25-17-13-23(14-18-25)30(21-11-10-12-22-30)24-15-19-26(20-16-24)33-29(6,8-2)9-3/h13-20H,7-12,21-22H2,1-6H3.
What are the key properties of [4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate?
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate 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-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 89391826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).