methyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate

C14H18O4 — CID 117378927

IUPACmethyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate
SMILESCOC(=O)C(O)c1ccc(C2CCOCC2)cc1
InChIInChI=1S/C14H18O4/c1-17-14(16)13(15)12-4-2-10(3-5-12)11-6-8-18-9-7-11/h2-5,11,13,15H,6-9H2,1H3
InChIKeyIVSGBNRKKMRDAS-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.79
Rot. Bonds3

About methyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate

methyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate (PubChem CID 117378927) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate
PubChem CID117378927
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate
SMILESCOC(=O)C(O)c1ccc(C2CCOCC2)cc1
InChIInChI=1S/C14H18O4/c1-17-14(16)13(15)12-4-2-10(3-5-12)11-6-8-18-9-7-11/h2-5,11,13,15H,6-9H2,1H3
InChIKeyIVSGBNRKKMRDAS-UHFFFAOYSA-N
XLogP1.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate?
The IUPAC name of methyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate (CID 117378927) is methyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate?
The canonical SMILES for methyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate is COC(=O)C(O)c1ccc(C2CCOCC2)cc1.
What is the InChIKey of methyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate?
The InChIKey is IVSGBNRKKMRDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-17-14(16)13(15)12-4-2-10(3-5-12)11-6-8-18-9-7-11/h2-5,11,13,15H,6-9H2,1H3.
What are the key properties of methyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate?
methyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate has a molecular weight of 250.29 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate is sourced from PubChem (CID 117378927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).