2-methylpropanoyloxymethyl 4-methylbenzoate

C13H16O4 — CID 153349811

IUPAC2-methylpropanoyloxymethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCOC(=O)C(C)C)cc1
InChIInChI=1S/C13H16O4/c1-9(2)12(14)16-8-17-13(15)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChIKeySDIYSFPQDZWRMF-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.31
Rot. Bonds4

About 2-methylpropanoyloxymethyl 4-methylbenzoate

2-methylpropanoyloxymethyl 4-methylbenzoate (PubChem CID 153349811) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-methylpropanoyloxymethyl 4-methylbenzoate.

Molecular Properties

Compound Name2-methylpropanoyloxymethyl 4-methylbenzoate
PubChem CID153349811
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-methylpropanoyloxymethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCOC(=O)C(C)C)cc1
InChIInChI=1S/C13H16O4/c1-9(2)12(14)16-8-17-13(15)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChIKeySDIYSFPQDZWRMF-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoyloxymethyl 4-methylbenzoate?
The IUPAC name of 2-methylpropanoyloxymethyl 4-methylbenzoate (CID 153349811) is 2-methylpropanoyloxymethyl 4-methylbenzoate.
What is the SMILES notation for 2-methylpropanoyloxymethyl 4-methylbenzoate?
The canonical SMILES for 2-methylpropanoyloxymethyl 4-methylbenzoate is Cc1ccc(C(=O)OCOC(=O)C(C)C)cc1.
What is the InChIKey of 2-methylpropanoyloxymethyl 4-methylbenzoate?
The InChIKey is SDIYSFPQDZWRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(2)12(14)16-8-17-13(15)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3.
What are the key properties of 2-methylpropanoyloxymethyl 4-methylbenzoate?
2-methylpropanoyloxymethyl 4-methylbenzoate has a molecular weight of 236.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoyloxymethyl 4-methylbenzoate is sourced from PubChem (CID 153349811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).