bis(2-hydroxybenzoyl) pentanedioate

C19H16O8 — CID 57233739

IUPACbis(2-hydroxybenzoyl) pentanedioate
SMILESO=C(CCCC(=O)OC(=O)c1ccccc1O)OC(=O)c1ccccc1O
InChIInChI=1S/C19H16O8/c20-14-8-3-1-6-12(14)18(24)26-16(22)10-5-11-17(23)27-19(25)13-7-2-4-9-15(13)21/h1-4,6-9,20-21H,5,10-11H2
InChIKeyMPWHJOOJPNSRCO-UHFFFAOYSA-N
MW372.33 g/mol
LogP2.34
Rot. Bonds6

About bis(2-hydroxybenzoyl) pentanedioate

bis(2-hydroxybenzoyl) pentanedioate (PubChem CID 57233739) has the molecular formula C19H16O8 and a molecular weight of 372.33 g/mol. Its IUPAC name is bis(2-hydroxybenzoyl) pentanedioate.

Molecular Properties

Compound Namebis(2-hydroxybenzoyl) pentanedioate
PubChem CID57233739
Molecular FormulaC19H16O8
Molecular Weight372.33 g/mol
Exact Mass372.08
IUPAC Namebis(2-hydroxybenzoyl) pentanedioate
SMILESO=C(CCCC(=O)OC(=O)c1ccccc1O)OC(=O)c1ccccc1O
InChIInChI=1S/C19H16O8/c20-14-8-3-1-6-12(14)18(24)26-16(22)10-5-11-17(23)27-19(25)13-7-2-4-9-15(13)21/h1-4,6-9,20-21H,5,10-11H2
InChIKeyMPWHJOOJPNSRCO-UHFFFAOYSA-N
XLogP2.34
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dinonanoyl benzene-1,2-dicarboxylate
CID 175883332
sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate
CID 174865772
2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid
CID 174418504
calcium;carboxy 2-hydroxybenzoate;hydride
CID 173402978
strontium;acetyl 2-hydroxybenzoate;hydride
CID 172999846
calcium;acetyl 2-hydroxybenzoate;hydride
CID 173063515
1,4-bis(2-hydroxyphenyl)butane-1,4-dione
CID 3624355
hexanoyl 2-aminobenzoate
CID 87304192
butyl 2-hydroxybenzoate;butyl pentanoate
CID 174922540
dibenzoyl octanedioate
CID 175475842
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
2-(16-methylheptadecanoyloxycarbonyl)benzoic acid
CID 159416613

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxybenzoyl) pentanedioate?
The IUPAC name of bis(2-hydroxybenzoyl) pentanedioate (CID 57233739) is bis(2-hydroxybenzoyl) pentanedioate.
What is the SMILES notation for bis(2-hydroxybenzoyl) pentanedioate?
The canonical SMILES for bis(2-hydroxybenzoyl) pentanedioate is O=C(CCCC(=O)OC(=O)c1ccccc1O)OC(=O)c1ccccc1O.
What is the InChIKey of bis(2-hydroxybenzoyl) pentanedioate?
The InChIKey is MPWHJOOJPNSRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O8/c20-14-8-3-1-6-12(14)18(24)26-16(22)10-5-11-17(23)27-19(25)13-7-2-4-9-15(13)21/h1-4,6-9,20-21H,5,10-11H2.
What are the key properties of bis(2-hydroxybenzoyl) pentanedioate?
bis(2-hydroxybenzoyl) pentanedioate has a molecular weight of 372.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxybenzoyl) pentanedioate is sourced from PubChem (CID 57233739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).