acetic acid;(4-formyl-3-hydroxyphenyl) acetate

C11H12O6 — CID 87581863

IUPACacetic acid;(4-formyl-3-hydroxyphenyl) acetate
SMILESCC(=O)O.CC(=O)Oc1ccc(C=O)c(O)c1
InChIInChI=1S/C9H8O4.C2H4O2/c1-6(11)13-8-3-2-7(5-10)9(12)4-8;1-2(3)4/h2-5,12H,1H3;1H3,(H,3,4)
InChIKeyHZLMOTIHLJZUEL-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.22
Rot. Bonds2

About acetic acid;(4-formyl-3-hydroxyphenyl) acetate

acetic acid;(4-formyl-3-hydroxyphenyl) acetate (PubChem CID 87581863) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is acetic acid;(4-formyl-3-hydroxyphenyl) acetate.

Molecular Properties

Compound Nameacetic acid;(4-formyl-3-hydroxyphenyl) acetate
PubChem CID87581863
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Nameacetic acid;(4-formyl-3-hydroxyphenyl) acetate
SMILESCC(=O)O.CC(=O)Oc1ccc(C=O)c(O)c1
InChIInChI=1S/C9H8O4.C2H4O2/c1-6(11)13-8-3-2-7(5-10)9(12)4-8;1-2(3)4/h2-5,12H,1H3;1H3,(H,3,4)
InChIKeyHZLMOTIHLJZUEL-UHFFFAOYSA-N
XLogP1.22
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetic acid;(4-formyl-3-hydroxyphenyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-ethenyl-3-hydroxyphenyl) acetate
CID 130034523
5-acetyloxy-2-formylbenzoic acid
CID 23035901
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
benzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate
CID 87367032
(4-chloro-3-hydroxyphenyl) acetate
CID 11052361
(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate
CID 118041589
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
(3-formyl-2H-indazol-5-yl) acetate
CID 86682047
(4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate
CID 71420117
ethyl 2-(4-formyl-3-hydroxyphenoxy)acetate
CID 13400689
(3-acetyloxy-4-formyl-5-hydroxyphenyl) acetate
CID 11806680
(4-formyl-3-methylphenyl) ethaneperoxoate
CID 158707388

Frequently Asked Questions

What is the IUPAC name of acetic acid;(4-formyl-3-hydroxyphenyl) acetate?
The IUPAC name of acetic acid;(4-formyl-3-hydroxyphenyl) acetate (CID 87581863) is acetic acid;(4-formyl-3-hydroxyphenyl) acetate.
What is the SMILES notation for acetic acid;(4-formyl-3-hydroxyphenyl) acetate?
The canonical SMILES for acetic acid;(4-formyl-3-hydroxyphenyl) acetate is CC(=O)O.CC(=O)Oc1ccc(C=O)c(O)c1.
What is the InChIKey of acetic acid;(4-formyl-3-hydroxyphenyl) acetate?
The InChIKey is HZLMOTIHLJZUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C2H4O2/c1-6(11)13-8-3-2-7(5-10)9(12)4-8;1-2(3)4/h2-5,12H,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;(4-formyl-3-hydroxyphenyl) acetate?
acetic acid;(4-formyl-3-hydroxyphenyl) acetate has a molecular weight of 240.21 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(4-formyl-3-hydroxyphenyl) acetate is sourced from PubChem (CID 87581863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).