[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl prop-2-enoate

C15H18O4 — CID 19433371

IUPAC[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(C)c(OCC2CO2)c(C)c1
InChIInChI=1S/C15H18O4/c1-4-14(16)18-7-12-5-10(2)15(11(3)6-12)19-9-13-8-17-13/h4-6,13H,1,7-9H2,2-3H3
InChIKeyYAKNQXMJWKTCNX-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.31
Rot. Bonds6

About [3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl prop-2-enoate

[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl prop-2-enoate (PubChem CID 19433371) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is [3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl prop-2-enoate
PubChem CID19433371
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(C)c(OCC2CO2)c(C)c1
InChIInChI=1S/C15H18O4/c1-4-14(16)18-7-12-5-10(2)15(11(3)6-12)19-9-13-8-17-13/h4-6,13H,1,7-9H2,2-3H3
InChIKeyYAKNQXMJWKTCNX-UHFFFAOYSA-N
XLogP2.31
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl prop-2-enoate?
The IUPAC name of [3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl prop-2-enoate (CID 19433371) is [3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl prop-2-enoate.
What is the SMILES notation for [3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl prop-2-enoate?
The canonical SMILES for [3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl prop-2-enoate is C=CC(=O)OCc1cc(C)c(OCC2CO2)c(C)c1.
What is the InChIKey of [3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl prop-2-enoate?
The InChIKey is YAKNQXMJWKTCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-14(16)18-7-12-5-10(2)15(11(3)6-12)19-9-13-8-17-13/h4-6,13H,1,7-9H2,2-3H3.
What are the key properties of [3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl prop-2-enoate?
[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl prop-2-enoate has a molecular weight of 262.31 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl prop-2-enoate is sourced from PubChem (CID 19433371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).