[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate

C26H36O3 — CID 154933475

IUPAC[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate
SMILESCCC(CC)(c1ccc(OC(=O)C(C)(C)C)cc1)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C26H36O3/c1-9-26(10-2,20-13-17-22(18-14-20)29-25(6,7)8)19-11-15-21(16-12-19)28-23(27)24(3,4)5/h11-18H,9-10H2,1-8H3
InChIKeyUFXSIGCEAGXXQJ-UHFFFAOYSA-N
MW396.57 g/mol
LogP6.92
Rot. Bonds6

About [4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate

[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate (PubChem CID 154933475) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is [4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate
PubChem CID154933475
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate
SMILESCCC(CC)(c1ccc(OC(=O)C(C)(C)C)cc1)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C26H36O3/c1-9-26(10-2,20-13-17-22(18-14-20)29-25(6,7)8)19-11-15-21(16-12-19)28-23(27)24(3,4)5/h11-18H,9-10H2,1-8H3
InChIKeyUFXSIGCEAGXXQJ-UHFFFAOYSA-N
XLogP6.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.92
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-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol
CID 58750857
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311
[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 142863748
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate
CID 126558090
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
[4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate
CID 145094435
[4-(propylamino)phenyl] 2,2-dimethylpropanoate
CID 82532439
2,2-dimethyl-1-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]butan-1-one
CID 70658144
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate
CID 145094437
[4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate
CID 118043540

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate (CID 154933475) is [4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate is CCC(CC)(c1ccc(OC(=O)C(C)(C)C)cc1)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of [4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is UFXSIGCEAGXXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3/c1-9-26(10-2,20-13-17-22(18-14-20)29-25(6,7)8)19-11-15-21(16-12-19)28-23(27)24(3,4)5/h11-18H,9-10H2,1-8H3.
What are the key properties of [4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate?
[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 396.57 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 154933475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).