diacetyl 2-(2-hydroxybenzoyl)oxybutanedioate

C15H14O9 — CID 174425126

IUPACdiacetyl 2-(2-hydroxybenzoyl)oxybutanedioate
SMILESCC(=O)OC(=O)CC(OC(=O)c1ccccc1O)C(=O)OC(C)=O
InChIInChI=1S/C15H14O9/c1-8(16)22-13(19)7-12(15(21)23-9(2)17)24-14(20)10-5-3-4-6-11(10)18/h3-6,12,18H,7H2,1-2H3
InChIKeyXVDBPXNZYHEAGZ-UHFFFAOYSA-N
MW338.27 g/mol
LogP0.49
Rot. Bonds5

About diacetyl 2-(2-hydroxybenzoyl)oxybutanedioate

diacetyl 2-(2-hydroxybenzoyl)oxybutanedioate (PubChem CID 174425126) has the molecular formula C15H14O9 and a molecular weight of 338.27 g/mol. Its IUPAC name is diacetyl 2-(2-hydroxybenzoyl)oxybutanedioate.

Molecular Properties

Compound Namediacetyl 2-(2-hydroxybenzoyl)oxybutanedioate
PubChem CID174425126
Molecular FormulaC15H14O9
Molecular Weight338.27 g/mol
Exact Mass338.06
IUPAC Namediacetyl 2-(2-hydroxybenzoyl)oxybutanedioate
SMILESCC(=O)OC(=O)CC(OC(=O)c1ccccc1O)C(=O)OC(C)=O
InChIInChI=1S/C15H14O9/c1-8(16)22-13(19)7-12(15(21)23-9(2)17)24-14(20)10-5-3-4-6-11(10)18/h3-6,12,18H,7H2,1-2H3
InChIKeyXVDBPXNZYHEAGZ-UHFFFAOYSA-N
XLogP0.49
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

strontium;acetyl 2-hydroxybenzoate;hydride
CID 172999846
calcium;acetyl 2-hydroxybenzoate;hydride
CID 173063515
[1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate
CID 19981544
1,3-dihydroxypropan-2-yl 2-hydroxybenzoate
CID 23654554
(2-amino-1-sulfanylethyl) 2-hydroxybenzoate
CID 140650856
[(2S)-2-aminopropanoyl] 2-hydroxybenzoate
CID 151967003
sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate
CID 174865772
1-phenylpropan-2-yl 2-hydroxybenzoate
CID 139897029
acetyl 2-hydroxybenzoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 158691957
ethane;(2-hydroxybenzoyl)oxymethyl 2-hydroxybenzoate;methane
CID 159507892
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484464
acetic acid;1-(ethylamino)ethyl 2-hydroxybenzoate
CID 174870580

Frequently Asked Questions

What is the IUPAC name of diacetyl 2-(2-hydroxybenzoyl)oxybutanedioate?
The IUPAC name of diacetyl 2-(2-hydroxybenzoyl)oxybutanedioate (CID 174425126) is diacetyl 2-(2-hydroxybenzoyl)oxybutanedioate.
What is the SMILES notation for diacetyl 2-(2-hydroxybenzoyl)oxybutanedioate?
The canonical SMILES for diacetyl 2-(2-hydroxybenzoyl)oxybutanedioate is CC(=O)OC(=O)CC(OC(=O)c1ccccc1O)C(=O)OC(C)=O.
What is the InChIKey of diacetyl 2-(2-hydroxybenzoyl)oxybutanedioate?
The InChIKey is XVDBPXNZYHEAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O9/c1-8(16)22-13(19)7-12(15(21)23-9(2)17)24-14(20)10-5-3-4-6-11(10)18/h3-6,12,18H,7H2,1-2H3.
What are the key properties of diacetyl 2-(2-hydroxybenzoyl)oxybutanedioate?
diacetyl 2-(2-hydroxybenzoyl)oxybutanedioate has a molecular weight of 338.27 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diacetyl 2-(2-hydroxybenzoyl)oxybutanedioate is sourced from PubChem (CID 174425126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).