(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate

C19H28O4 — CID 154392115

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H28O4/c1-12(20)8-16(21)23-11-13-9-14(18(2,3)4)17(22)15(10-13)19(5,6)7/h9-10,22H,8,11H2,1-7H3
InChIKeyFCWPXSDVOUFYGN-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.01
Rot. Bonds4

About (3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate

(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate (PubChem CID 154392115) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
PubChem CID154392115
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H28O4/c1-12(20)8-16(21)23-11-13-9-14(18(2,3)4)17(22)15(10-13)19(5,6)7/h9-10,22H,8,11H2,1-7H3
InChIKeyFCWPXSDVOUFYGN-UHFFFAOYSA-N
XLogP4.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate 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

bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 59265270
O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate
CID 87143193
(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate
CID 100920458
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane
CID 158813585
butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate
CID 87837338
tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid
CID 175341623
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
CID 118054778
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
CID 57227940

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate (CID 154392115) is (3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate is CC(=O)CC(=O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate?
The InChIKey is FCWPXSDVOUFYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-12(20)8-16(21)23-11-13-9-14(18(2,3)4)17(22)15(10-13)19(5,6)7/h9-10,22H,8,11H2,1-7H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate?
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate has a molecular weight of 320.43 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate is sourced from PubChem (CID 154392115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).