2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate)

C77H118O24 — CID 157414291

IUPAC2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate)
SMILESCCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.CCC(C)C(=O)OCC1CO1.CCC(C)C(=O)OCC1CO1.CCC(C)C(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.CCC(C)C(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C18H26O5.2C17H24O5.C9H16O3.2C8H14O3/c1-6-17(2,3)16(20)23-12-11-22-14-9-7-13(8-10-14)15(19)18(4,5)21;2*1-5-12(2)16(19)22-11-10-21-14-8-6-13(7-9-14)15(18)17(3,4)20;1-4-9(2,3)8(10)12-6-7-5-11-7;2*1-3-6(2)8(9)11-5-7-4-10-7/h7-10,21H,6,11-12H2,1-5H3;2*6-9,12,20H,5,10-11H2,1-4H3;7H,4-6H2,1-3H3;2*6-7H,3-5H2,1-2H3
InChIKeyBOQSZBBFJULKAH-UHFFFAOYSA-N
MW1427.77 g/mol
LogP11.53
Rot. Bonds36

About 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate)

2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate) (PubChem CID 157414291) has the molecular formula C77H118O24 and a molecular weight of 1427.77 g/mol. Its IUPAC name is 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate).

Molecular Properties

Compound Name2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate)
PubChem CID157414291
Molecular FormulaC77H118O24
Molecular Weight1427.77 g/mol
Exact Mass1426.80
IUPAC Name2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate)
SMILESCCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.CCC(C)C(=O)OCC1CO1.CCC(C)C(=O)OCC1CO1.CCC(C)C(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.CCC(C)C(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C18H26O5.2C17H24O5.C9H16O3.2C8H14O3/c1-6-17(2,3)16(20)23-12-11-22-14-9-7-13(8-10-14)15(19)18(4,5)21;2*1-5-12(2)16(19)22-11-10-21-14-8-6-13(7-9-14)15(18)17(3,4)20;1-4-9(2,3)8(10)12-6-7-5-11-7;2*1-3-6(2)8(9)11-5-7-4-10-7/h7-10,21H,6,11-12H2,1-5H3;2*6-9,12,20H,5,10-11H2,1-4H3;7H,4-6H2,1-3H3;2*6-7H,3-5H2,1-2H3
InChIKeyBOQSZBBFJULKAH-UHFFFAOYSA-N
XLogP11.53
TPSA334.98 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001427.77
LogP ≤ 511.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate) with MolForge

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Related Compounds

4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 167624856
hexakis(butan-2-ylbenzene);1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);2-hydroxypropyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 158615530
4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 167600955
[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 161404527
2-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-2-methylpropan-1-one
CID 20659085
ethyl 2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]propanoate
CID 151465505
2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate
CID 21349115
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate
CID 59265217
butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 157382303
1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate
CID 91049301
tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate
CID 135308581
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate)?
The IUPAC name of 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate) (CID 157414291) is 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate).
What is the SMILES notation for 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate)?
The canonical SMILES for 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate) is CCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.CCC(C)C(=O)OCC1CO1.CCC(C)C(=O)OCC1CO1.CCC(C)C(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.CCC(C)C(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate)?
The InChIKey is BOQSZBBFJULKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5.2C17H24O5.C9H16O3.2C8H14O3/c1-6-17(2,3)16(20)23-12-11-22-14-9-7-13(8-10-14)15(19)18(4,5)21;2*1-5-12(2)16(19)22-11-10-21-14-8-6-13(7-9-14)15(18)17(3,4)20;1-4-9(2,3)8(10)12-6-7-5-11-7;2*1-3-6(2)8(9)11-5-7-4-10-7/h7-10,21H,6,11-12H2,1-5H3;2*6-9,12,20H,5,10-11H2,1-4H3;7H,4-6H2,1-3H3;2*6-7H,3-5H2,1-2H3.
What are the key properties of 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate)?
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate) has a molecular weight of 1427.77 g/mol, XLogP of 11.53, 36 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate) is sourced from PubChem (CID 157414291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).