2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid

C22H20O8 — CID 101156001

IUPAC2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid
SMILESC=C(Cc1cccc(C(=O)O)c1OC(C)=O)Cc1cccc(C(=O)O)c1OC(C)=O
InChIInChI=1S/C22H20O8/c1-12(10-15-6-4-8-17(21(25)26)19(15)29-13(2)23)11-16-7-5-9-18(22(27)28)20(16)30-14(3)24/h4-9H,1,10-11H2,2-3H3,(H,25,26)(H,27,28)
InChIKeySTGOMCZCQDFVID-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.28
Rot. Bonds8

About 2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid

2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid (PubChem CID 101156001) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is 2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid.

Molecular Properties

Compound Name2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid
PubChem CID101156001
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid
SMILESC=C(Cc1cccc(C(=O)O)c1OC(C)=O)Cc1cccc(C(=O)O)c1OC(C)=O
InChIInChI=1S/C22H20O8/c1-12(10-15-6-4-8-17(21(25)26)19(15)29-13(2)23)11-16-7-5-9-18(22(27)28)20(16)30-14(3)24/h4-9H,1,10-11H2,2-3H3,(H,25,26)(H,27,28)
InChIKeySTGOMCZCQDFVID-UHFFFAOYSA-N
XLogP3.28
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-2-acetyloxybenzoic acid
CID 18432402
2-acetyloxy-3-hydroperoxybenzoic acid
CID 173352180
2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid
CID 73011832
aluminum tris(2-acetyloxy-3-carboxyphenolate)
CID 70582813
5-(2-oxopropyl)naphthalene-1-carboxylic acid
CID 174847527
(2,6-diethylphenyl) acetate
CID 23273842
2-acetyloxy-3-(1-aminopropyl)benzoic acid
CID 68635427
3-(aminomethyl)-2-methoxybenzoic acid;hydrochloride
CID 140688179
2-acetyloxy-3-azidobenzoic acid
CID 150400967
tetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde
CID 173146210
2-acetyloxybenzoic acid;ethene
CID 67877309
2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid
CID 90789030

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid?
The IUPAC name of 2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid (CID 101156001) is 2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid.
What is the SMILES notation for 2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid?
The canonical SMILES for 2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid is C=C(Cc1cccc(C(=O)O)c1OC(C)=O)Cc1cccc(C(=O)O)c1OC(C)=O.
What is the InChIKey of 2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid?
The InChIKey is STGOMCZCQDFVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O8/c1-12(10-15-6-4-8-17(21(25)26)19(15)29-13(2)23)11-16-7-5-9-18(22(27)28)20(16)30-14(3)24/h4-9H,1,10-11H2,2-3H3,(H,25,26)(H,27,28).
What are the key properties of 2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid?
2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid has a molecular weight of 412.39 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid is sourced from PubChem (CID 101156001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).