[2-methyl-3-[2-[4-(2-methylpropanoyl)phenoxy]acetyl]oxypropyl] 3-phenylbutanoate

C26H32O6 — CID 59464454

IUPAC[2-methyl-3-[2-[4-(2-methylpropanoyl)phenoxy]acetyl]oxypropyl] 3-phenylbutanoate
SMILESCC(COC(=O)COc1ccc(C(=O)C(C)C)cc1)COC(=O)CC(C)c1ccccc1
InChIInChI=1S/C26H32O6/c1-18(2)26(29)22-10-12-23(13-11-22)30-17-25(28)32-16-19(3)15-31-24(27)14-20(4)21-8-6-5-7-9-21/h5-13,18-20H,14-17H2,1-4H3
InChIKeyXEIVKFNPRORNNV-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.82
Rot. Bonds12

About [2-methyl-3-[2-[4-(2-methylpropanoyl)phenoxy]acetyl]oxypropyl] 3-phenylbutanoate

[2-methyl-3-[2-[4-(2-methylpropanoyl)phenoxy]acetyl]oxypropyl] 3-phenylbutanoate (PubChem CID 59464454) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is [2-methyl-3-[2-[4-(2-methylpropanoyl)phenoxy]acetyl]oxypropyl] 3-phenylbutanoate.

Molecular Properties

Compound Name[2-methyl-3-[2-[4-(2-methylpropanoyl)phenoxy]acetyl]oxypropyl] 3-phenylbutanoate
PubChem CID59464454
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name[2-methyl-3-[2-[4-(2-methylpropanoyl)phenoxy]acetyl]oxypropyl] 3-phenylbutanoate
SMILESCC(COC(=O)COc1ccc(C(=O)C(C)C)cc1)COC(=O)CC(C)c1ccccc1
InChIInChI=1S/C26H32O6/c1-18(2)26(29)22-10-12-23(13-11-22)30-17-25(28)32-16-19(3)15-31-24(27)14-20(4)21-8-6-5-7-9-21/h5-13,18-20H,14-17H2,1-4H3
InChIKeyXEIVKFNPRORNNV-UHFFFAOYSA-N
XLogP4.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[2-[4-(2-methylpropanoyl)phenoxy]acetyl]oxypropyl] 3-phenylbutanoate?
The IUPAC name of [2-methyl-3-[2-[4-(2-methylpropanoyl)phenoxy]acetyl]oxypropyl] 3-phenylbutanoate (CID 59464454) is [2-methyl-3-[2-[4-(2-methylpropanoyl)phenoxy]acetyl]oxypropyl] 3-phenylbutanoate.
What is the SMILES notation for [2-methyl-3-[2-[4-(2-methylpropanoyl)phenoxy]acetyl]oxypropyl] 3-phenylbutanoate?
The canonical SMILES for [2-methyl-3-[2-[4-(2-methylpropanoyl)phenoxy]acetyl]oxypropyl] 3-phenylbutanoate is CC(COC(=O)COc1ccc(C(=O)C(C)C)cc1)COC(=O)CC(C)c1ccccc1.
What is the InChIKey of [2-methyl-3-[2-[4-(2-methylpropanoyl)phenoxy]acetyl]oxypropyl] 3-phenylbutanoate?
The InChIKey is XEIVKFNPRORNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O6/c1-18(2)26(29)22-10-12-23(13-11-22)30-17-25(28)32-16-19(3)15-31-24(27)14-20(4)21-8-6-5-7-9-21/h5-13,18-20H,14-17H2,1-4H3.
What are the key properties of [2-methyl-3-[2-[4-(2-methylpropanoyl)phenoxy]acetyl]oxypropyl] 3-phenylbutanoate?
[2-methyl-3-[2-[4-(2-methylpropanoyl)phenoxy]acetyl]oxypropyl] 3-phenylbutanoate has a molecular weight of 440.54 g/mol, XLogP of 4.82, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[2-[4-(2-methylpropanoyl)phenoxy]acetyl]oxypropyl] 3-phenylbutanoate is sourced from PubChem (CID 59464454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).