methyl 4-(hydroxymethyl)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)benzoate

C23H28O3 — CID 54429139

IUPACmethyl 4-(hydroxymethyl)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)benzoate
SMILESCOC(=O)c1ccc(CO)cc1-c1ccc2c(c1)C(C)(C)C(C)C2(C)C
InChIInChI=1S/C23H28O3/c1-14-22(2,3)19-10-8-16(12-20(19)23(14,4)5)18-11-15(13-24)7-9-17(18)21(25)26-6/h7-12,14,24H,13H2,1-6H3
InChIKeyWGGCBUDFGDFCRE-UHFFFAOYSA-N
MW352.47 g/mol
LogP4.84
Rot. Bonds3

About methyl 4-(hydroxymethyl)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)benzoate

methyl 4-(hydroxymethyl)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)benzoate (PubChem CID 54429139) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is methyl 4-(hydroxymethyl)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(hydroxymethyl)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)benzoate
PubChem CID54429139
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Namemethyl 4-(hydroxymethyl)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)benzoate
SMILESCOC(=O)c1ccc(CO)cc1-c1ccc2c(c1)C(C)(C)C(C)C2(C)C
InChIInChI=1S/C23H28O3/c1-14-22(2,3)19-10-8-16(12-20(19)23(14,4)5)18-11-15(13-24)7-9-17(18)21(25)26-6/h7-12,14,24H,13H2,1-6H3
InChIKeyWGGCBUDFGDFCRE-UHFFFAOYSA-N
XLogP4.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(hydroxymethyl)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)benzoate?
The IUPAC name of methyl 4-(hydroxymethyl)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)benzoate (CID 54429139) is methyl 4-(hydroxymethyl)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)benzoate.
What is the SMILES notation for methyl 4-(hydroxymethyl)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)benzoate?
The canonical SMILES for methyl 4-(hydroxymethyl)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)benzoate is COC(=O)c1ccc(CO)cc1-c1ccc2c(c1)C(C)(C)C(C)C2(C)C.
What is the InChIKey of methyl 4-(hydroxymethyl)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)benzoate?
The InChIKey is WGGCBUDFGDFCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3/c1-14-22(2,3)19-10-8-16(12-20(19)23(14,4)5)18-11-15(13-24)7-9-17(18)21(25)26-6/h7-12,14,24H,13H2,1-6H3.
What are the key properties of methyl 4-(hydroxymethyl)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)benzoate?
methyl 4-(hydroxymethyl)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)benzoate has a molecular weight of 352.47 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hydroxymethyl)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)benzoate is sourced from PubChem (CID 54429139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).