[2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate

C14H18O4 — CID 91995141

IUPAC[2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
SMILESCc1ccc(C2(CO)CO2)c(OC(=O)C(C)C)c1
InChIInChI=1S/C14H18O4/c1-9(2)13(16)18-12-6-10(3)4-5-11(12)14(7-15)8-17-14/h4-6,9,15H,7-8H2,1-3H3
InChIKeyKMAYBLLHYMRCCG-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.77
Rot. Bonds4

About [2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate

[2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate (PubChem CID 91995141) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
PubChem CID91995141
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
SMILESCc1ccc(C2(CO)CO2)c(OC(=O)C(C)C)c1
InChIInChI=1S/C14H18O4/c1-9(2)13(16)18-12-6-10(3)4-5-11(12)14(7-15)8-17-14/h4-6,9,15H,7-8H2,1-3H3
InChIKeyKMAYBLLHYMRCCG-UHFFFAOYSA-N
XLogP1.77
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate?
The IUPAC name of [2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate (CID 91995141) is [2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate.
What is the SMILES notation for [2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate?
The canonical SMILES for [2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate is Cc1ccc(C2(CO)CO2)c(OC(=O)C(C)C)c1.
What is the InChIKey of [2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate?
The InChIKey is KMAYBLLHYMRCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(2)13(16)18-12-6-10(3)4-5-11(12)14(7-15)8-17-14/h4-6,9,15H,7-8H2,1-3H3.
What are the key properties of [2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate?
[2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate has a molecular weight of 250.29 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate is sourced from PubChem (CID 91995141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).