methyl 3,3-bis(4-hydroxyphenyl)butanoate

C17H18O4 — CID 54082029

IUPACmethyl 3,3-bis(4-hydroxyphenyl)butanoate
SMILESCOC(=O)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C17H18O4/c1-17(11-16(20)21-2,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-10,18-19H,11H2,1-2H3
InChIKeyMNULWHXIHZEBNC-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.97
Rot. Bonds4

About methyl 3,3-bis(4-hydroxyphenyl)butanoate

methyl 3,3-bis(4-hydroxyphenyl)butanoate (PubChem CID 54082029) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 3,3-bis(4-hydroxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3,3-bis(4-hydroxyphenyl)butanoate
PubChem CID54082029
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Namemethyl 3,3-bis(4-hydroxyphenyl)butanoate
SMILESCOC(=O)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C17H18O4/c1-17(11-16(20)21-2,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-10,18-19H,11H2,1-2H3
InChIKeyMNULWHXIHZEBNC-UHFFFAOYSA-N
XLogP2.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate
CID 67174815
CID 58703870
CID 58703870
methyl 2-hydroxy-2-(4-hydroxyphenyl)propanoate
CID 572033
methyl 4-amino-3-(4-tert-butylphenyl)-3,4-dimethylpentanoate
CID 66099026
methyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate
CID 19864942
dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate
CID 102312983
methyl 3-methyl-4-oxo-3-phenylbutanoate
CID 131854689
methyl 3-amino-3-(4-methoxyphenyl)butanoate
CID 79848680
methyl 4,4-bis(4-methoxyphenyl)pentanoate
CID 118933680
4-[2-(4-methoxyphenyl)butan-2-yl]phenol
CID 57308830
[2-(4-hydroxyphenyl)-2-methylpropyl] acetate
CID 139774569
propyl 2,2-bis(4-hydroxyphenyl)propanoate
CID 139611231

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-bis(4-hydroxyphenyl)butanoate?
The IUPAC name of methyl 3,3-bis(4-hydroxyphenyl)butanoate (CID 54082029) is methyl 3,3-bis(4-hydroxyphenyl)butanoate.
What is the SMILES notation for methyl 3,3-bis(4-hydroxyphenyl)butanoate?
The canonical SMILES for methyl 3,3-bis(4-hydroxyphenyl)butanoate is COC(=O)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of methyl 3,3-bis(4-hydroxyphenyl)butanoate?
The InChIKey is MNULWHXIHZEBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-17(11-16(20)21-2,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-10,18-19H,11H2,1-2H3.
What are the key properties of methyl 3,3-bis(4-hydroxyphenyl)butanoate?
methyl 3,3-bis(4-hydroxyphenyl)butanoate has a molecular weight of 286.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-bis(4-hydroxyphenyl)butanoate is sourced from PubChem (CID 54082029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).