propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]benzoate

C31H44O5 — CID 89075645

IUPACpropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]benzoate
SMILESCCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)CC)c(C(=O)OC(C)C)c2)cc1
InChIInChI=1S/C31H44O5/c1-11-29(6,7)28(33)35-26-19-16-23(20-25(26)27(32)34-21(4)5)30(8,9)22-14-17-24(18-15-22)36-31(10,12-2)13-3/h14-21H,11-13H2,1-10H3
InChIKeyKHIQJTWOARZJSL-UHFFFAOYSA-N
MW496.69 g/mol
LogP7.88
Rot. Bonds11

About propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]benzoate

propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]benzoate (PubChem CID 89075645) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]benzoate
PubChem CID89075645
Molecular FormulaC31H44O5
Molecular Weight496.69 g/mol
Exact Mass496.32
IUPAC Namepropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]benzoate
SMILESCCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)CC)c(C(=O)OC(C)C)c2)cc1
InChIInChI=1S/C31H44O5/c1-11-29(6,7)28(33)35-26-19-16-23(20-25(26)27(32)34-21(4)5)30(8,9)22-14-17-24(18-15-22)36-31(10,12-2)13-3/h14-21H,11-13H2,1-10H3
InChIKeyKHIQJTWOARZJSL-UHFFFAOYSA-N
XLogP7.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate
CID 138525295
1-(3-methylpentan-3-yloxy)-4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]benzene
CID 70794455
[2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate
CID 89426205
[4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate
CID 89379419
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 5-[2-(4-methylphenyl)propan-2-yl]-2-[4-[2-(4-methylphenyl)propan-2-yl]-2-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate
CID 23544724
[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate
CID 88909579
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate
CID 89391826
2,2-dimethyl-1-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]butan-1-one
CID 70658144
4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol
CID 71047983
[3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate
CID 164747807

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]benzoate?
The IUPAC name of propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]benzoate (CID 89075645) is propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]benzoate.
What is the SMILES notation for propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]benzoate?
The canonical SMILES for propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]benzoate is CCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)CC)c(C(=O)OC(C)C)c2)cc1.
What is the InChIKey of propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]benzoate?
The InChIKey is KHIQJTWOARZJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O5/c1-11-29(6,7)28(33)35-26-19-16-23(20-25(26)27(32)34-21(4)5)30(8,9)22-14-17-24(18-15-22)36-31(10,12-2)13-3/h14-21H,11-13H2,1-10H3.
What are the key properties of propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]benzoate?
propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]benzoate has a molecular weight of 496.69 g/mol, XLogP of 7.88, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]benzoate is sourced from PubChem (CID 89075645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).