[4-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate

C29H42O3 — CID 138660253

IUPAC[4-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate
SMILESCCCC(C)(CC)C(=O)Oc1ccc(C(c2ccc(OC(C)(C)CC)cc2)C(C)C)cc1
InChIInChI=1S/C29H42O3/c1-9-20-29(8,11-3)27(30)31-24-16-12-22(13-17-24)26(21(4)5)23-14-18-25(19-15-23)32-28(6,7)10-2/h12-19,21,26H,9-11,20H2,1-8H3
InChIKeyYDCYKFPMHIRMGZ-UHFFFAOYSA-N
MW438.65 g/mol
LogP8.16
Rot. Bonds11

About [4-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate

[4-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate (PubChem CID 138660253) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is [4-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate.

Molecular Properties

Compound Name[4-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate
PubChem CID138660253
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Name[4-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate
SMILESCCCC(C)(CC)C(=O)Oc1ccc(C(c2ccc(OC(C)(C)CC)cc2)C(C)C)cc1
InChIInChI=1S/C29H42O3/c1-9-20-29(8,11-3)27(30)31-24-16-12-22(13-17-24)26(21(4)5)23-14-18-25(19-15-23)32-28(6,7)10-2/h12-19,21,26H,9-11,20H2,1-8H3
InChIKeyYDCYKFPMHIRMGZ-UHFFFAOYSA-N
XLogP8.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 58.16
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-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate
CID 89402396
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate
CID 129110303
1-(2-methylbutan-2-yloxy)-4-propan-2-ylbenzene
CID 118631923
[4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate
CID 155003824
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
CID 173242244
[4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate
CID 140527532
[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate
CID 138525295
(2-methylphenyl) 2-ethyl-2-methylpentanoate
CID 89386022
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
1-[(Z)-2,2-dimethylhex-4-en-3-yl]-4-(2-methylbutan-2-yloxy)benzene
CID 173467970
1-(2-methylbutan-2-yloxy)-4-[(2-methylpropan-2-yl)oxy]benzene
CID 167138182
methyl 4-(2-methylbutan-2-yloxy)benzoate
CID 71046237

Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate?
The IUPAC name of [4-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate (CID 138660253) is [4-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate.
What is the SMILES notation for [4-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate?
The canonical SMILES for [4-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate is CCCC(C)(CC)C(=O)Oc1ccc(C(c2ccc(OC(C)(C)CC)cc2)C(C)C)cc1.
What is the InChIKey of [4-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate?
The InChIKey is YDCYKFPMHIRMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3/c1-9-20-29(8,11-3)27(30)31-24-16-12-22(13-17-24)26(21(4)5)23-14-18-25(19-15-23)32-28(6,7)10-2/h12-19,21,26H,9-11,20H2,1-8H3.
What are the key properties of [4-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate?
[4-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate has a molecular weight of 438.65 g/mol, XLogP of 8.16, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate is sourced from PubChem (CID 138660253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).