(4-formyl-2,3-dimethylphenyl) acetate

C11H12O3 — CID 88936009

IUPAC(4-formyl-2,3-dimethylphenyl) acetate
SMILESCC(=O)Oc1ccc(C=O)c(C)c1C
InChIInChI=1S/C11H12O3/c1-7-8(2)11(14-9(3)13)5-4-10(7)6-12/h4-6H,1-3H3
InChIKeyQNXVDCUKJFHDBA-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.04
Rot. Bonds2

About (4-formyl-2,3-dimethylphenyl) acetate

(4-formyl-2,3-dimethylphenyl) acetate (PubChem CID 88936009) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (4-formyl-2,3-dimethylphenyl) acetate.

Molecular Properties

Compound Name(4-formyl-2,3-dimethylphenyl) acetate
PubChem CID88936009
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(4-formyl-2,3-dimethylphenyl) acetate
SMILESCC(=O)Oc1ccc(C=O)c(C)c1C
InChIInChI=1S/C11H12O3/c1-7-8(2)11(14-9(3)13)5-4-10(7)6-12/h4-6H,1-3H3
InChIKeyQNXVDCUKJFHDBA-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.04
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

(4-formylnaphthalen-1-yl) acetate
CID 15584813
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
3-acetyl-4-methoxy-2-methylbenzaldehyde
CID 171021510
(2-chloro-3-formyl-6-methoxyphenyl) acetate
CID 14450993
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
(2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate
CID 88611295
[2-(bromomethoxy)-3-formylphenyl] acetate
CID 90920473
2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbenzaldehyde
CID 131734421
(1-formylnaphthalen-2-yl) acetate
CID 2063426
(2-formyl-3,5-dimethoxy-6-methylphenyl) acetate
CID 131861598
(2-acetyloxy-5-formyl-3-methylphenyl) acetate
CID 57482558

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2,3-dimethylphenyl) acetate?
The IUPAC name of (4-formyl-2,3-dimethylphenyl) acetate (CID 88936009) is (4-formyl-2,3-dimethylphenyl) acetate.
What is the SMILES notation for (4-formyl-2,3-dimethylphenyl) acetate?
The canonical SMILES for (4-formyl-2,3-dimethylphenyl) acetate is CC(=O)Oc1ccc(C=O)c(C)c1C.
What is the InChIKey of (4-formyl-2,3-dimethylphenyl) acetate?
The InChIKey is QNXVDCUKJFHDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-8(2)11(14-9(3)13)5-4-10(7)6-12/h4-6H,1-3H3.
What are the key properties of (4-formyl-2,3-dimethylphenyl) acetate?
(4-formyl-2,3-dimethylphenyl) acetate has a molecular weight of 192.21 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2,3-dimethylphenyl) acetate is sourced from PubChem (CID 88936009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).