[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate

C28H40O3 — CID 138525295

IUPAC[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate
SMILESCCCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)CC)cc2)cc1
InChIInChI=1S/C28H40O3/c1-9-20-28(8,11-3)31-24-18-14-22(15-19-24)27(6,7)21-12-16-23(17-13-21)30-25(29)26(4,5)10-2/h12-19H,9-11,20H2,1-8H3
InChIKeyKIHQIKHWCZOEQE-UHFFFAOYSA-N
MW424.63 g/mol
LogP7.70
Rot. Bonds10

About [4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate

[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate (PubChem CID 138525295) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is [4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate
PubChem CID138525295
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate
SMILESCCCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)CC)cc2)cc1
InChIInChI=1S/C28H40O3/c1-9-20-28(8,11-3)31-24-18-14-22(15-19-24)27(6,7)21-12-16-23(17-13-21)30-25(29)26(4,5)10-2/h12-19H,9-11,20H2,1-8H3
InChIKeyKIHQIKHWCZOEQE-UHFFFAOYSA-N
XLogP7.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]benzoate
CID 89075645
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate
CID 89391826
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
2,2-dimethyl-1-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]butan-1-one
CID 70658144
[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate
CID 88909579
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate
CID 145094437
1-(3-methylpentan-3-yloxy)-4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]benzene
CID 70794455
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate (CID 138525295) is [4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate is CCCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)CC)cc2)cc1.
What is the InChIKey of [4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate?
The InChIKey is KIHQIKHWCZOEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O3/c1-9-20-28(8,11-3)31-24-18-14-22(15-19-24)27(6,7)21-12-16-23(17-13-21)30-25(29)26(4,5)10-2/h12-19H,9-11,20H2,1-8H3.
What are the key properties of [4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate?
[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate has a molecular weight of 424.63 g/mol, XLogP of 7.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 138525295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).