acetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid

C36H32O14 — CID 167628612

IUPACacetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid
SMILESCC(=O)OC(C)=O.CC(=O)Oc1cccc(OCc2ccc(C(=O)O)cc2)c1C=O.O=Cc1c(O)cccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14O6.C15H12O5.C4H6O3/c1-11(19)23-16-4-2-3-15(14(16)9-18)22-10-12-5-7-13(8-6-12)17(20)21;16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19;1-3(5)7-4(2)6/h2-9H,10H2,1H3,(H,20,21);1-8,17H,9H2,(H,18,19);1-2H3
InChIKeyNLRWMFVUDGIJBL-UHFFFAOYSA-N
MW688.64 g/mol
LogP5.28
Rot. Bonds11

About acetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid

acetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid (PubChem CID 167628612) has the molecular formula C36H32O14 and a molecular weight of 688.64 g/mol. Its IUPAC name is acetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Nameacetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid
PubChem CID167628612
Molecular FormulaC36H32O14
Molecular Weight688.64 g/mol
Exact Mass688.18
IUPAC Nameacetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid
SMILESCC(=O)OC(C)=O.CC(=O)Oc1cccc(OCc2ccc(C(=O)O)cc2)c1C=O.O=Cc1c(O)cccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14O6.C15H12O5.C4H6O3/c1-11(19)23-16-4-2-3-15(14(16)9-18)22-10-12-5-7-13(8-6-12)17(20)21;16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19;1-3(5)7-4(2)6/h2-9H,10H2,1H3,(H,20,21);1-8,17H,9H2,(H,18,19);1-2H3
InChIKeyNLRWMFVUDGIJBL-UHFFFAOYSA-N
XLogP5.28
TPSA217.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.64
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze acetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid?
The IUPAC name of acetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid (CID 167628612) is acetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid.
What is the SMILES notation for acetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid?
The canonical SMILES for acetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid is CC(=O)OC(C)=O.CC(=O)Oc1cccc(OCc2ccc(C(=O)O)cc2)c1C=O.O=Cc1c(O)cccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of acetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid?
The InChIKey is NLRWMFVUDGIJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6.C15H12O5.C4H6O3/c1-11(19)23-16-4-2-3-15(14(16)9-18)22-10-12-5-7-13(8-6-12)17(20)21;16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19;1-3(5)7-4(2)6/h2-9H,10H2,1H3,(H,20,21);1-8,17H,9H2,(H,18,19);1-2H3.
What are the key properties of acetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid?
acetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid has a molecular weight of 688.64 g/mol, XLogP of 5.28, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid is sourced from PubChem (CID 167628612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).