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

C13H16O4 — CID 117108668

IUPACmethyl 2-hydroxy-2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]acetate
SMILESCOC(=O)C(O)c1ccc(C2(CO)CC2)cc1
InChIInChI=1S/C13H16O4/c1-17-12(16)11(15)9-2-4-10(5-3-9)13(8-14)6-7-13/h2-5,11,14-15H,6-8H2,1H3
InChIKeyFYMKHJBSIXGYLY-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.92
Rot. Bonds4

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

methyl 2-hydroxy-2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]acetate (PubChem CID 117108668) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]acetate
PubChem CID117108668
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 2-hydroxy-2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]acetate
SMILESCOC(=O)C(O)c1ccc(C2(CO)CC2)cc1
InChIInChI=1S/C13H16O4/c1-17-12(16)11(15)9-2-4-10(5-3-9)13(8-14)6-7-13/h2-5,11,14-15H,6-8H2,1H3
InChIKeyFYMKHJBSIXGYLY-UHFFFAOYSA-N
XLogP0.92
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 ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-hydroxy-2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]acetate?
The IUPAC name of methyl 2-hydroxy-2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]acetate (CID 117108668) is methyl 2-hydroxy-2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]acetate.
What is the SMILES notation for methyl 2-hydroxy-2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]acetate?
The canonical SMILES for methyl 2-hydroxy-2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]acetate is COC(=O)C(O)c1ccc(C2(CO)CC2)cc1.
What is the InChIKey of methyl 2-hydroxy-2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]acetate?
The InChIKey is FYMKHJBSIXGYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-17-12(16)11(15)9-2-4-10(5-3-9)13(8-14)6-7-13/h2-5,11,14-15H,6-8H2,1H3.
What are the key properties of methyl 2-hydroxy-2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]acetate?
methyl 2-hydroxy-2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]acetate has a molecular weight of 236.27 g/mol, XLogP of 0.92, 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-(hydroxymethyl)cyclopropyl]phenyl]acetate is sourced from PubChem (CID 117108668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).