[5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate

C17H24O4 — CID 162902108

IUPAC[5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate
SMILESCc1ccc(C2(COC(C)C)CO2)c(OC(=O)C(C)C)c1
InChIInChI=1S/C17H24O4/c1-11(2)16(18)21-15-8-13(5)6-7-14(15)17(10-20-17)9-19-12(3)4/h6-8,11-12H,9-10H2,1-5H3
InChIKeyVFSAFAGICVLPQC-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.21
Rot. Bonds6

About [5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate

[5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate (PubChem CID 162902108) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate
PubChem CID162902108
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate
SMILESCc1ccc(C2(COC(C)C)CO2)c(OC(=O)C(C)C)c1
InChIInChI=1S/C17H24O4/c1-11(2)16(18)21-15-8-13(5)6-7-14(15)17(10-20-17)9-19-12(3)4/h6-8,11-12H,9-10H2,1-5H3
InChIKeyVFSAFAGICVLPQC-UHFFFAOYSA-N
XLogP3.21
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
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 [5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate?
The IUPAC name of [5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate (CID 162902108) is [5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate?
The canonical SMILES for [5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate is Cc1ccc(C2(COC(C)C)CO2)c(OC(=O)C(C)C)c1.
What is the InChIKey of [5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate?
The InChIKey is VFSAFAGICVLPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-11(2)16(18)21-15-8-13(5)6-7-14(15)17(10-20-17)9-19-12(3)4/h6-8,11-12H,9-10H2,1-5H3.
What are the key properties of [5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate?
[5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate has a molecular weight of 292.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 162902108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).