ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate

C16H24O5 — CID 171897974

IUPACethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C16H24O5/c1-5-21-14(19)9-13(18)15(20)10-6-7-12(17)11(8-10)16(2,3)4/h6-8,13,15,17-18,20H,5,9H2,1-4H3
InChIKeyXEFCDIXDAUQNKB-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.04
Rot. Bonds5

About ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate

ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate (PubChem CID 171897974) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
PubChem CID171897974
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Nameethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C16H24O5/c1-5-21-14(19)9-13(18)15(20)10-6-7-12(17)11(8-10)16(2,3)4/h6-8,13,15,17-18,20H,5,9H2,1-4H3
InChIKeyXEFCDIXDAUQNKB-UHFFFAOYSA-N
XLogP2.04
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171896182
ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897492
ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171897902
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872892
ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate
CID 171897881
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898467
2-tert-butylbenzene-1,4-diol;ethyl acetate
CID 160880544
ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate
CID 171898129
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate (CID 171897974) is ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate?
The InChIKey is XEFCDIXDAUQNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-5-21-14(19)9-13(18)15(20)10-6-7-12(17)11(8-10)16(2,3)4/h6-8,13,15,17-18,20H,5,9H2,1-4H3.
What are the key properties of ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate?
ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate has a molecular weight of 296.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).