(2,4,6-trimethylphenyl) propanoate

C12H16O2 — CID 21216938

IUPAC(2,4,6-trimethylphenyl) propanoate
SMILESCCC(=O)Oc1c(C)cc(C)cc1C
InChIInChI=1S/C12H16O2/c1-5-11(13)14-12-9(3)6-8(2)7-10(12)4/h6-7H,5H2,1-4H3
InChIKeyOQGPSFXHNOKGTR-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.93
Rot. Bonds2

About (2,4,6-trimethylphenyl) propanoate

(2,4,6-trimethylphenyl) propanoate (PubChem CID 21216938) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) propanoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) propanoate
PubChem CID21216938
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(2,4,6-trimethylphenyl) propanoate
SMILESCCC(=O)Oc1c(C)cc(C)cc1C
InChIInChI=1S/C12H16O2/c1-5-11(13)14-12-9(3)6-8(2)7-10(12)4/h6-7H,5H2,1-4H3
InChIKeyOQGPSFXHNOKGTR-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) propanoate?
The IUPAC name of (2,4,6-trimethylphenyl) propanoate (CID 21216938) is (2,4,6-trimethylphenyl) propanoate.
What is the SMILES notation for (2,4,6-trimethylphenyl) propanoate?
The canonical SMILES for (2,4,6-trimethylphenyl) propanoate is CCC(=O)Oc1c(C)cc(C)cc1C.
What is the InChIKey of (2,4,6-trimethylphenyl) propanoate?
The InChIKey is OQGPSFXHNOKGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-5-11(13)14-12-9(3)6-8(2)7-10(12)4/h6-7H,5H2,1-4H3.
What are the key properties of (2,4,6-trimethylphenyl) propanoate?
(2,4,6-trimethylphenyl) propanoate has a molecular weight of 192.26 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) propanoate is sourced from PubChem (CID 21216938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).