methyl 3-[5-(4-hydroxyphenyl)-3,3-dimethyl-5-oxopentyl]benzoate

C21H24O4 — CID 14995046

IUPACmethyl 3-[5-(4-hydroxyphenyl)-3,3-dimethyl-5-oxopentyl]benzoate
SMILESCOC(=O)c1cccc(CCC(C)(C)CC(=O)c2ccc(O)cc2)c1
InChIInChI=1S/C21H24O4/c1-21(2,14-19(23)16-7-9-18(22)10-8-16)12-11-15-5-4-6-17(13-15)20(24)25-3/h4-10,13,22H,11-12,14H2,1-3H3
InChIKeyWWIJLXGLSOVOTG-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.41
Rot. Bonds7

About methyl 3-[5-(4-hydroxyphenyl)-3,3-dimethyl-5-oxopentyl]benzoate

methyl 3-[5-(4-hydroxyphenyl)-3,3-dimethyl-5-oxopentyl]benzoate (PubChem CID 14995046) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 3-[5-(4-hydroxyphenyl)-3,3-dimethyl-5-oxopentyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-(4-hydroxyphenyl)-3,3-dimethyl-5-oxopentyl]benzoate
PubChem CID14995046
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Namemethyl 3-[5-(4-hydroxyphenyl)-3,3-dimethyl-5-oxopentyl]benzoate
SMILESCOC(=O)c1cccc(CCC(C)(C)CC(=O)c2ccc(O)cc2)c1
InChIInChI=1S/C21H24O4/c1-21(2,14-19(23)16-7-9-18(22)10-8-16)12-11-15-5-4-6-17(13-15)20(24)25-3/h4-10,13,22H,11-12,14H2,1-3H3
InChIKeyWWIJLXGLSOVOTG-UHFFFAOYSA-N
XLogP4.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(4-hydroxyphenyl)-3,3-dimethyl-5-oxopentyl]benzoate?
The IUPAC name of methyl 3-[5-(4-hydroxyphenyl)-3,3-dimethyl-5-oxopentyl]benzoate (CID 14995046) is methyl 3-[5-(4-hydroxyphenyl)-3,3-dimethyl-5-oxopentyl]benzoate.
What is the SMILES notation for methyl 3-[5-(4-hydroxyphenyl)-3,3-dimethyl-5-oxopentyl]benzoate?
The canonical SMILES for methyl 3-[5-(4-hydroxyphenyl)-3,3-dimethyl-5-oxopentyl]benzoate is COC(=O)c1cccc(CCC(C)(C)CC(=O)c2ccc(O)cc2)c1.
What is the InChIKey of methyl 3-[5-(4-hydroxyphenyl)-3,3-dimethyl-5-oxopentyl]benzoate?
The InChIKey is WWIJLXGLSOVOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-21(2,14-19(23)16-7-9-18(22)10-8-16)12-11-15-5-4-6-17(13-15)20(24)25-3/h4-10,13,22H,11-12,14H2,1-3H3.
What are the key properties of methyl 3-[5-(4-hydroxyphenyl)-3,3-dimethyl-5-oxopentyl]benzoate?
methyl 3-[5-(4-hydroxyphenyl)-3,3-dimethyl-5-oxopentyl]benzoate has a molecular weight of 340.42 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(4-hydroxyphenyl)-3,3-dimethyl-5-oxopentyl]benzoate is sourced from PubChem (CID 14995046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).