(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate

C22H36O5 — CID 158750681

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate
SMILESCC(C)C(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOC(C)=O
InChIInChI=1S/C18H28O3.C4H8O2/c1-11(2)16(20)21-12-9-13(17(3,4)5)15(19)14(10-12)18(6,7)8;1-3-6-4(2)5/h9-11,19H,1-8H3;3H2,1-2H3
InChIKeyINLCJKLRSIDDMW-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.12
Rot. Bonds3

About (3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate

(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate (PubChem CID 158750681) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate
PubChem CID158750681
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate
SMILESCC(C)C(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOC(C)=O
InChIInChI=1S/C18H28O3.C4H8O2/c1-11(2)16(20)21-12-9-13(17(3,4)5)15(19)14(10-12)18(6,7)8;1-3-6-4(2)5/h9-11,19H,1-8H3;3H2,1-2H3
InChIKeyINLCJKLRSIDDMW-UHFFFAOYSA-N
XLogP5.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid
CID 174570996
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
ethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 92844540
(3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate
CID 123527017
ethyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117420045
2-tert-butylbenzene-1,4-diol;ethyl acetate
CID 160880544
(3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87998164
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
2,6-ditert-butyl-4-ethoxyphenol;ethane
CID 143041042
(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate
CID 19695108
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87082508

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate (CID 158750681) is (3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate is CC(C)C(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOC(C)=O.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate?
The InChIKey is INLCJKLRSIDDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3.C4H8O2/c1-11(2)16(20)21-12-9-13(17(3,4)5)15(19)14(10-12)18(6,7)8;1-3-6-4(2)5/h9-11,19H,1-8H3;3H2,1-2H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate?
(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate has a molecular weight of 380.53 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate is sourced from PubChem (CID 158750681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).