methyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate

C13H16O3 — CID 91016597

IUPACmethyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate
SMILESCOC(=O)CC1CCc2c1ccc(O)c2C
InChIInChI=1S/C13H16O3/c1-8-10-4-3-9(7-13(15)16-2)11(10)5-6-12(8)14/h5-6,9,14H,3-4,7H2,1-2H3
InChIKeyXLPWIVHTWHUBQP-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.29
Rot. Bonds2

About methyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate

methyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate (PubChem CID 91016597) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate
PubChem CID91016597
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate
SMILESCOC(=O)CC1CCc2c1ccc(O)c2C
InChIInChI=1S/C13H16O3/c1-8-10-4-3-9(7-13(15)16-2)11(10)5-6-12(8)14/h5-6,9,14H,3-4,7H2,1-2H3
InChIKeyXLPWIVHTWHUBQP-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate?
The IUPAC name of methyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate (CID 91016597) is methyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate.
What is the SMILES notation for methyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate?
The canonical SMILES for methyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate is COC(=O)CC1CCc2c1ccc(O)c2C.
What is the InChIKey of methyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate?
The InChIKey is XLPWIVHTWHUBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-10-4-3-9(7-13(15)16-2)11(10)5-6-12(8)14/h5-6,9,14H,3-4,7H2,1-2H3.
What are the key properties of methyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate?
methyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate has a molecular weight of 220.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate is sourced from PubChem (CID 91016597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).