methyl 2-hydroxy-2-[4-[(1-hydroxycyclopropyl)methyl]phenyl]acetate

C13H16O4 — CID 117108638

IUPACmethyl 2-hydroxy-2-[4-[(1-hydroxycyclopropyl)methyl]phenyl]acetate
SMILESCOC(=O)C(O)c1ccc(CC2(O)CC2)cc1
InChIInChI=1S/C13H16O4/c1-17-12(15)11(14)10-4-2-9(3-5-10)8-13(16)6-7-13/h2-5,11,14,16H,6-8H2,1H3
InChIKeyUEWFBTVDOFILIQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.96
Rot. Bonds4

About methyl 2-hydroxy-2-[4-[(1-hydroxycyclopropyl)methyl]phenyl]acetate

methyl 2-hydroxy-2-[4-[(1-hydroxycyclopropyl)methyl]phenyl]acetate (PubChem CID 117108638) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[4-[(1-hydroxycyclopropyl)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[4-[(1-hydroxycyclopropyl)methyl]phenyl]acetate
PubChem CID117108638
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 2-hydroxy-2-[4-[(1-hydroxycyclopropyl)methyl]phenyl]acetate
SMILESCOC(=O)C(O)c1ccc(CC2(O)CC2)cc1
InChIInChI=1S/C13H16O4/c1-17-12(15)11(14)10-4-2-9(3-5-10)8-13(16)6-7-13/h2-5,11,14,16H,6-8H2,1H3
InChIKeyUEWFBTVDOFILIQ-UHFFFAOYSA-N
XLogP0.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-hydroxy-2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]acetate
CID 117108668
methyl 2-[4-(diethylaminomethyl)phenyl]-2-hydroxyacetate
CID 117381834
1-[[4-(4-aminobutan-2-yl)phenyl]methyl]cyclopropan-1-ol
CID 115113530
methyl 2-hydroxy-2-[4-(2-piperidin-1-ylethyl)phenyl]acetate
CID 117444428
methyl 2-hydroxy-2-[4-(1-methoxyethyl)phenyl]acetate
CID 117321838
1-[[4-(2-hydroxypropyl)phenyl]methyl]cyclopropan-1-ol
CID 117294984
methyl 2-(4-ethoxyphenyl)-2-hydroxyacetate
CID 62214123
methyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 54430210
methyl 2-hydroxy-2-[4-(2-methoxyethoxy)phenyl]acetate
CID 117353011
methyl 2-hydroxy-2-(4-morpholin-4-ylphenyl)acetate
CID 117380930
methyl (2R)-2-hydroxy-2-[4-(2-oxopropoxy)phenyl]acetate
CID 67575819
(2R)-2-(4-fluorophenyl)-2-hydroxyacetic acid;methyl 2-(4-fluorophenyl)-2-hydroxyacetate
CID 161223884

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[4-[(1-hydroxycyclopropyl)methyl]phenyl]acetate?
The IUPAC name of methyl 2-hydroxy-2-[4-[(1-hydroxycyclopropyl)methyl]phenyl]acetate (CID 117108638) is methyl 2-hydroxy-2-[4-[(1-hydroxycyclopropyl)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-hydroxy-2-[4-[(1-hydroxycyclopropyl)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-hydroxy-2-[4-[(1-hydroxycyclopropyl)methyl]phenyl]acetate is COC(=O)C(O)c1ccc(CC2(O)CC2)cc1.
What is the InChIKey of methyl 2-hydroxy-2-[4-[(1-hydroxycyclopropyl)methyl]phenyl]acetate?
The InChIKey is UEWFBTVDOFILIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-17-12(15)11(14)10-4-2-9(3-5-10)8-13(16)6-7-13/h2-5,11,14,16H,6-8H2,1H3.
What are the key properties of methyl 2-hydroxy-2-[4-[(1-hydroxycyclopropyl)methyl]phenyl]acetate?
methyl 2-hydroxy-2-[4-[(1-hydroxycyclopropyl)methyl]phenyl]acetate has a molecular weight of 236.27 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[4-[(1-hydroxycyclopropyl)methyl]phenyl]acetate is sourced from PubChem (CID 117108638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).