3-(2,5-diacetyloxyphenyl)but-2-enoic acid

C14H14O6 — CID 135121474

IUPAC3-(2,5-diacetyloxyphenyl)but-2-enoic acid
SMILESCC(=O)Oc1ccc(OC(C)=O)c(C(C)=CC(=O)O)c1
InChIInChI=1S/C14H14O6/c1-8(6-14(17)18)12-7-11(19-9(2)15)4-5-13(12)20-10(3)16/h4-7H,1-3H3,(H,17,18)
InChIKeyIYBGJJNJFRGODV-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.03
Rot. Bonds4

About 3-(2,5-diacetyloxyphenyl)but-2-enoic acid

3-(2,5-diacetyloxyphenyl)but-2-enoic acid (PubChem CID 135121474) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-(2,5-diacetyloxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name3-(2,5-diacetyloxyphenyl)but-2-enoic acid
PubChem CID135121474
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name3-(2,5-diacetyloxyphenyl)but-2-enoic acid
SMILESCC(=O)Oc1ccc(OC(C)=O)c(C(C)=CC(=O)O)c1
InChIInChI=1S/C14H14O6/c1-8(6-14(17)18)12-7-11(19-9(2)15)4-5-13(12)20-10(3)16/h4-7H,1-3H3,(H,17,18)
InChIKeyIYBGJJNJFRGODV-UHFFFAOYSA-N
XLogP2.03
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
[4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate
CID 24975107
(4-formylphenyl) 2,5-diacetyloxybenzoate
CID 11624300
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
5-acetyloxy-2-formylbenzoic acid
CID 23035901
methyl 2-(2,5-diacetyloxybenzoyl)benzoate
CID 67632321
(3-carbonochloridoyl-4-ethoxyphenyl) acetate
CID 139652500
(3,4-dimethoxyphenyl) acetate
CID 593001
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
3-(2-methoxy-4-methylperoxyphenyl)but-2-enoic acid
CID 175022557
methyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate
CID 140902716

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-diacetyloxyphenyl)but-2-enoic acid?
The IUPAC name of 3-(2,5-diacetyloxyphenyl)but-2-enoic acid (CID 135121474) is 3-(2,5-diacetyloxyphenyl)but-2-enoic acid.
What is the SMILES notation for 3-(2,5-diacetyloxyphenyl)but-2-enoic acid?
The canonical SMILES for 3-(2,5-diacetyloxyphenyl)but-2-enoic acid is CC(=O)Oc1ccc(OC(C)=O)c(C(C)=CC(=O)O)c1.
What is the InChIKey of 3-(2,5-diacetyloxyphenyl)but-2-enoic acid?
The InChIKey is IYBGJJNJFRGODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-8(6-14(17)18)12-7-11(19-9(2)15)4-5-13(12)20-10(3)16/h4-7H,1-3H3,(H,17,18).
What are the key properties of 3-(2,5-diacetyloxyphenyl)but-2-enoic acid?
3-(2,5-diacetyloxyphenyl)but-2-enoic acid has a molecular weight of 278.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-diacetyloxyphenyl)but-2-enoic acid is sourced from PubChem (CID 135121474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).