(5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate

C16H24O4 — CID 174931338

IUPAC(5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate
SMILESCCOc1c(OC(=O)CC)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C16H24O4/c1-7-13(17)20-12-9-11(16(4,5)6)14(18)10(3)15(12)19-8-2/h9,18H,7-8H2,1-6H3
InChIKeyOXDAUYRCNNMPOK-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.71
Rot. Bonds4

About (5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate

(5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate (PubChem CID 174931338) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate.

Molecular Properties

Compound Name(5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate
PubChem CID174931338
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate
SMILESCCOc1c(OC(=O)CC)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C16H24O4/c1-7-13(17)20-12-9-11(16(4,5)6)14(18)10(3)15(12)19-8-2/h9,18H,7-8H2,1-6H3
InChIKeyOXDAUYRCNNMPOK-UHFFFAOYSA-N
XLogP3.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
(2,3-diethoxy-6-hydroxy-4,5-dimethylphenyl) hydrogen carbonate
CID 87859446
(3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate
CID 123527017
2,6-ditert-butyl-4-ethoxyphenol;ethane
CID 143041042
propyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate
CID 139652187
propan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate
CID 82552909
(4-hydroxy-3-methyl-2-propoxynaphthalen-1-yl) propanoate
CID 19873000
2-tert-butyl-6-ethoxy-4-sulfanylphenol
CID 174908633
(3-ethoxy-2-propanoyloxyphenyl) propanoate
CID 90031987
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate
CID 158750681
(2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 14832985

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate?
The IUPAC name of (5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate (CID 174931338) is (5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate.
What is the SMILES notation for (5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate?
The canonical SMILES for (5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate is CCOc1c(OC(=O)CC)cc(C(C)(C)C)c(O)c1C.
What is the InChIKey of (5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate?
The InChIKey is OXDAUYRCNNMPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-7-13(17)20-12-9-11(16(4,5)6)14(18)10(3)15(12)19-8-2/h9,18H,7-8H2,1-6H3.
What are the key properties of (5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate?
(5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate has a molecular weight of 280.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate is sourced from PubChem (CID 174931338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).