(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate

C55H58O14 — CID 159046861

IUPAC(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(OC(=O)Oc2ccc(O)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc(OC(=O)c2ccc(O)cc2)cc1.CCC(C)c1ccc(OC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C19H20O6.C19H20O5.C17H18O3/c1-4-19(2,3)17(21)23-14-9-11-16(12-10-14)25-18(22)24-15-7-5-13(20)6-8-15;1-4-19(2,3)18(22)24-16-11-9-15(10-12-16)23-17(21)13-5-7-14(20)8-6-13;1-3-12(2)13-6-10-16(11-7-13)20-17(19)14-4-8-15(18)9-5-14/h5-12,20H,4H2,1-3H3;5-12,20H,4H2,1-3H3;4-12,18H,3H2,1-2H3
InChIKeyJWTOJODDDRARGM-UHFFFAOYSA-N
MW943.06 g/mol
LogP12.39
Rot. Bonds14

About (4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate

(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate (PubChem CID 159046861) has the molecular formula C55H58O14 and a molecular weight of 943.06 g/mol. Its IUPAC name is (4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
PubChem CID159046861
Molecular FormulaC55H58O14
Molecular Weight943.06 g/mol
Exact Mass942.38
IUPAC Name(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(OC(=O)Oc2ccc(O)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc(OC(=O)c2ccc(O)cc2)cc1.CCC(C)c1ccc(OC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C19H20O6.C19H20O5.C17H18O3/c1-4-19(2,3)17(21)23-14-9-11-16(12-10-14)25-18(22)24-15-7-5-13(20)6-8-15;1-4-19(2,3)18(22)24-16-11-9-15(10-12-16)23-17(21)13-5-7-14(20)8-6-13;1-3-12(2)13-6-10-16(11-7-13)20-17(19)14-4-8-15(18)9-5-14/h5-12,20H,4H2,1-3H3;5-12,20H,4H2,1-3H3;4-12,18H,3H2,1-2H3
InChIKeyJWTOJODDDRARGM-UHFFFAOYSA-N
XLogP12.39
TPSA201.42 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.06
LogP ≤ 512.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
4-butan-2-ylphenol;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 158265168
[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 158030228
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
CID 158966534
[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate
CID 143049995
(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one
CID 55195816
4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate
CID 165021361
4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate)
CID 158672015
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
CID 91394144
(4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate
CID 158786639

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate?
The IUPAC name of (4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate (CID 159046861) is (4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for (4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate?
The canonical SMILES for (4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(OC(=O)Oc2ccc(O)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc(OC(=O)c2ccc(O)cc2)cc1.CCC(C)c1ccc(OC(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of (4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate?
The InChIKey is JWTOJODDDRARGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6.C19H20O5.C17H18O3/c1-4-19(2,3)17(21)23-14-9-11-16(12-10-14)25-18(22)24-15-7-5-13(20)6-8-15;1-4-19(2,3)18(22)24-16-11-9-15(10-12-16)23-17(21)13-5-7-14(20)8-6-13;1-3-12(2)13-6-10-16(11-7-13)20-17(19)14-4-8-15(18)9-5-14/h5-12,20H,4H2,1-3H3;5-12,20H,4H2,1-3H3;4-12,18H,3H2,1-2H3.
What are the key properties of (4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate?
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate has a molecular weight of 943.06 g/mol, XLogP of 12.39, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 159046861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).