ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate

C19H22O4 — CID 70442287

IUPACethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate
SMILESCCOC(=O)CC(C)C(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C19H22O4/c1-3-23-18(22)12-13(2)19(14-4-8-16(20)9-5-14)15-6-10-17(21)11-7-15/h4-11,13,19-21H,3,12H2,1-2H3
InChIKeyMXHWDFBLZHGUDG-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.82
Rot. Bonds6

About ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate

ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate (PubChem CID 70442287) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate
PubChem CID70442287
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Nameethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate
SMILESCCOC(=O)CC(C)C(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C19H22O4/c1-3-23-18(22)12-13(2)19(14-4-8-16(20)9-5-14)15-6-10-17(21)11-7-15/h4-11,13,19-21H,3,12H2,1-2H3
InChIKeyMXHWDFBLZHGUDG-UHFFFAOYSA-N
XLogP3.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
ethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate
CID 129379354
diethyl 2-[1-(4-hydroxyphenyl)ethyl]propanedioate
CID 10265664
ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate
CID 103440139
ethyl 2-fluoro-2-(4-hydroxyphenyl)acetate
CID 105451309
4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate
CID 139176333
ethyl 2-bromo-2-(4-hydroxyphenyl)acetate
CID 88979124
ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-5-yl)propanoate
CID 59132728
ethyl (3S)-3-(4-hydroxyphenyl)-3-thiophen-2-ylpropanoate
CID 129383270
ethyl 3-[(4-hydroxyphenyl)methylamino]butanoate
CID 114331729
3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid
CID 140981315
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate?
The IUPAC name of ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate (CID 70442287) is ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate.
What is the SMILES notation for ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate?
The canonical SMILES for ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate is CCOC(=O)CC(C)C(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate?
The InChIKey is MXHWDFBLZHGUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-3-23-18(22)12-13(2)19(14-4-8-16(20)9-5-14)15-6-10-17(21)11-7-15/h4-11,13,19-21H,3,12H2,1-2H3.
What are the key properties of ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate?
ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate has a molecular weight of 314.38 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate is sourced from PubChem (CID 70442287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).