[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate

C27H38O3 — CID 129110303

IUPAC[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)Oc1ccc(C(C)c2ccc(OC(=O)C(C)(CC)CC)cc2)cc1
InChIInChI=1S/C27H38O3/c1-8-26(6,9-2)25(28)29-23-16-12-21(13-17-23)20(5)22-14-18-24(19-15-22)30-27(7,10-3)11-4/h12-20H,8-11H2,1-7H3
InChIKeyKLQNRLKMXPVSBU-UHFFFAOYSA-N
MW410.60 g/mol
LogP7.53
Rot. Bonds10

About [4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate

[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate (PubChem CID 129110303) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is [4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate.

Molecular Properties

Compound Name[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate
PubChem CID129110303
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)Oc1ccc(C(C)c2ccc(OC(=O)C(C)(CC)CC)cc2)cc1
InChIInChI=1S/C27H38O3/c1-8-26(6,9-2)25(28)29-23-16-12-21(13-17-23)20(5)22-14-18-24(19-15-22)30-27(7,10-3)11-4/h12-20H,8-11H2,1-7H3
InChIKeyKLQNRLKMXPVSBU-UHFFFAOYSA-N
XLogP7.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.53
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

[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate
CID 129120832
[4-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate
CID 138660253
[4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate
CID 89402396
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate
CID 89391826
[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate
CID 138525295
[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate
CID 89264578
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate
CID 154933475
[4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate
CID 89035764
tert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate
CID 170191000
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate?
The IUPAC name of [4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate (CID 129110303) is [4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate.
What is the SMILES notation for [4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate?
The canonical SMILES for [4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate is CCC(C)(CC)Oc1ccc(C(C)c2ccc(OC(=O)C(C)(CC)CC)cc2)cc1.
What is the InChIKey of [4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate?
The InChIKey is KLQNRLKMXPVSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3/c1-8-26(6,9-2)25(28)29-23-16-12-21(13-17-23)20(5)22-14-18-24(19-15-22)30-27(7,10-3)11-4/h12-20H,8-11H2,1-7H3.
What are the key properties of [4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate?
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate has a molecular weight of 410.60 g/mol, XLogP of 7.53, 10 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]ethyl]phenyl] 2-ethyl-2-methylbutanoate is sourced from PubChem (CID 129110303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).