(2-formyl-3,4,5-trimethylphenyl) acetate

C12H14O3 — CID 121009524

IUPAC(2-formyl-3,4,5-trimethylphenyl) acetate
SMILESCC(=O)Oc1cc(C)c(C)c(C)c1C=O
InChIInChI=1S/C12H14O3/c1-7-5-12(15-10(4)14)11(6-13)9(3)8(7)2/h5-6H,1-4H3
InChIKeyWRWUVVHGPUBBKI-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.35
Rot. Bonds2

About (2-formyl-3,4,5-trimethylphenyl) acetate

(2-formyl-3,4,5-trimethylphenyl) acetate (PubChem CID 121009524) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (2-formyl-3,4,5-trimethylphenyl) acetate.

Molecular Properties

Compound Name(2-formyl-3,4,5-trimethylphenyl) acetate
PubChem CID121009524
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(2-formyl-3,4,5-trimethylphenyl) acetate
SMILESCC(=O)Oc1cc(C)c(C)c(C)c1C=O
InChIInChI=1S/C12H14O3/c1-7-5-12(15-10(4)14)11(6-13)9(3)8(7)2/h5-6H,1-4H3
InChIKeyWRWUVVHGPUBBKI-UHFFFAOYSA-N
XLogP2.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-formyl-3,5-dimethoxy-6-methylphenyl) acetate
CID 131861598
(3-acetyloxy-4-formyl-5-hydroxyphenyl) acetate
CID 11806680
(2,3-dimethyl-5-sulfanylphenyl) acetate
CID 134356913
(2-acetyloxy-5-formyl-3-methylphenyl) acetate
CID 57482558
(4-formyl-2,3-dimethylphenyl) acetate
CID 88936009
dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate
CID 151006426
(2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate
CID 165346424
(E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid
CID 58123080
(3,5-diacetyloxy-4-prop-1-enylphenyl) acetate
CID 173058806
(2,3-difluoro-5,6-dimethylphenyl) acetate
CID 174355739
(4-formyl-3-hydroxy-5-methoxyphenyl) acetate
CID 141315375
(1-formylnaphthalen-2-yl) acetate
CID 2063426

Frequently Asked Questions

What is the IUPAC name of (2-formyl-3,4,5-trimethylphenyl) acetate?
The IUPAC name of (2-formyl-3,4,5-trimethylphenyl) acetate (CID 121009524) is (2-formyl-3,4,5-trimethylphenyl) acetate.
What is the SMILES notation for (2-formyl-3,4,5-trimethylphenyl) acetate?
The canonical SMILES for (2-formyl-3,4,5-trimethylphenyl) acetate is CC(=O)Oc1cc(C)c(C)c(C)c1C=O.
What is the InChIKey of (2-formyl-3,4,5-trimethylphenyl) acetate?
The InChIKey is WRWUVVHGPUBBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-7-5-12(15-10(4)14)11(6-13)9(3)8(7)2/h5-6H,1-4H3.
What are the key properties of (2-formyl-3,4,5-trimethylphenyl) acetate?
(2-formyl-3,4,5-trimethylphenyl) acetate has a molecular weight of 206.24 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-3,4,5-trimethylphenyl) acetate is sourced from PubChem (CID 121009524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).