(3-tert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate;2,6-ditert-butyl-4-(hydroxymethyl)phenol;methyl 2-(4-hydroxyphenyl)acetate

C43H56O9 — CID 159240279

IUPAC(3-tert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate;2,6-ditert-butyl-4-(hydroxymethyl)phenol;methyl 2-(4-hydroxyphenyl)acetate
SMILESCC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(COC(=O)Cc2ccc(O)cc2)ccc1O.COC(=O)Cc1ccc(O)cc1
InChIInChI=1S/C19H22O4.C15H24O2.C9H10O3/c1-19(2,3)16-10-14(6-9-17(16)21)12-23-18(22)11-13-4-7-15(20)8-5-13;1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6;1-12-9(11)6-7-2-4-8(10)5-3-7/h4-10,20-21H,11-12H2,1-3H3;7-8,16-17H,9H2,1-6H3;2-5,10H,6H2,1H3
InChIKeyKTZPYWMWBGKBNP-UHFFFAOYSA-N
MW716.91 g/mol
LogP8.27
Rot. Bonds7

About (3-tert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate;2,6-ditert-butyl-4-(hydroxymethyl)phenol;methyl 2-(4-hydroxyphenyl)acetate

(3-tert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate;2,6-ditert-butyl-4-(hydroxymethyl)phenol;methyl 2-(4-hydroxyphenyl)acetate (PubChem CID 159240279) has the molecular formula C43H56O9 and a molecular weight of 716.91 g/mol. Its IUPAC name is (3-tert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate;2,6-ditert-butyl-4-(hydroxymethyl)phenol;methyl 2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name(3-tert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate;2,6-ditert-butyl-4-(hydroxymethyl)phenol;methyl 2-(4-hydroxyphenyl)acetate
PubChem CID159240279
Molecular FormulaC43H56O9
Molecular Weight716.91 g/mol
Exact Mass716.39
IUPAC Name(3-tert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate;2,6-ditert-butyl-4-(hydroxymethyl)phenol;methyl 2-(4-hydroxyphenyl)acetate
SMILESCC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(COC(=O)Cc2ccc(O)cc2)ccc1O.COC(=O)Cc1ccc(O)cc1
InChIInChI=1S/C19H22O4.C15H24O2.C9H10O3/c1-19(2,3)16-10-14(6-9-17(16)21)12-23-18(22)11-13-4-7-15(20)8-5-13;1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6;1-12-9(11)6-7-2-4-8(10)5-3-7/h4-10,20-21H,11-12H2,1-3H3;7-8,16-17H,9H2,1-6H3;2-5,10H,6H2,1H3
InChIKeyKTZPYWMWBGKBNP-UHFFFAOYSA-N
XLogP8.27
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.91
LogP ≤ 58.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3-tert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate;2,6-ditert-butyl-4-(hydroxymethyl)phenol;methyl 2-(4-hydroxyphenyl)acetate 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

(3,5-ditert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 59265270
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
CID 154392115
(4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 141285444
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038
bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane
CID 158813585
2-(4-hydroxyphenyl)acetic acid;methyl 2-(4-hydroxyphenyl)acetate
CID 159047656
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate
CID 23341427
[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate
CID 140565721
2-tert-butyl-4-(phosphorosooxymethyl)phenol
CID 175331507
methyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate
CID 87626930

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate;2,6-ditert-butyl-4-(hydroxymethyl)phenol;methyl 2-(4-hydroxyphenyl)acetate?
The IUPAC name of (3-tert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate;2,6-ditert-butyl-4-(hydroxymethyl)phenol;methyl 2-(4-hydroxyphenyl)acetate (CID 159240279) is (3-tert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate;2,6-ditert-butyl-4-(hydroxymethyl)phenol;methyl 2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for (3-tert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate;2,6-ditert-butyl-4-(hydroxymethyl)phenol;methyl 2-(4-hydroxyphenyl)acetate?
The canonical SMILES for (3-tert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate;2,6-ditert-butyl-4-(hydroxymethyl)phenol;methyl 2-(4-hydroxyphenyl)acetate is CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(COC(=O)Cc2ccc(O)cc2)ccc1O.COC(=O)Cc1ccc(O)cc1.
What is the InChIKey of (3-tert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate;2,6-ditert-butyl-4-(hydroxymethyl)phenol;methyl 2-(4-hydroxyphenyl)acetate?
The InChIKey is KTZPYWMWBGKBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4.C15H24O2.C9H10O3/c1-19(2,3)16-10-14(6-9-17(16)21)12-23-18(22)11-13-4-7-15(20)8-5-13;1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6;1-12-9(11)6-7-2-4-8(10)5-3-7/h4-10,20-21H,11-12H2,1-3H3;7-8,16-17H,9H2,1-6H3;2-5,10H,6H2,1H3.
What are the key properties of (3-tert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate;2,6-ditert-butyl-4-(hydroxymethyl)phenol;methyl 2-(4-hydroxyphenyl)acetate?
(3-tert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate;2,6-ditert-butyl-4-(hydroxymethyl)phenol;methyl 2-(4-hydroxyphenyl)acetate has a molecular weight of 716.91 g/mol, XLogP of 8.27, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate;2,6-ditert-butyl-4-(hydroxymethyl)phenol;methyl 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 159240279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).