bis(3,5-dihydroxyphenyl) pentanedioate

C17H16O8 — CID 54168599

IUPACbis(3,5-dihydroxyphenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1cc(O)cc(O)c1)Oc1cc(O)cc(O)c1
InChIInChI=1S/C17H16O8/c18-10-4-11(19)7-14(6-10)24-16(22)2-1-3-17(23)25-15-8-12(20)5-13(21)9-15/h4-9,18-21H,1-3H2
InChIKeyOTKIYLHASLXGDW-UHFFFAOYSA-N
MW348.31 g/mol
LogP2.19
Rot. Bonds6

About bis(3,5-dihydroxyphenyl) pentanedioate

bis(3,5-dihydroxyphenyl) pentanedioate (PubChem CID 54168599) has the molecular formula C17H16O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is bis(3,5-dihydroxyphenyl) pentanedioate.

Molecular Properties

Compound Namebis(3,5-dihydroxyphenyl) pentanedioate
PubChem CID54168599
Molecular FormulaC17H16O8
Molecular Weight348.31 g/mol
Exact Mass348.08
IUPAC Namebis(3,5-dihydroxyphenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1cc(O)cc(O)c1)Oc1cc(O)cc(O)c1
InChIInChI=1S/C17H16O8/c18-10-4-11(19)7-14(6-10)24-16(22)2-1-3-17(23)25-15-8-12(20)5-13(21)9-15/h4-9,18-21H,1-3H2
InChIKeyOTKIYLHASLXGDW-UHFFFAOYSA-N
XLogP2.19
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dihydroxyphenyl) pentanoate
CID 67920605
bis(3,4,5-trihydroxyphenyl) nonanedioate
CID 139657055
(3,5-dihydroxyphenyl) 4-methylpentanoate
CID 175149817
(3-fluoro-5-hydroxyphenyl) pentanoate
CID 68904581
4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate
CID 69125588
bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
CID 66808075
bis(4-hydroxyphenyl) hexanedioate
CID 66769037
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
(3,5-dihydroxyphenyl) 2-[4-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]cyclohexyl]acetate
CID 67652637
bis(3,4-dihydroxyphenyl) heptanedioate
CID 139661214
(3-hydroxyphenyl) pentanoate
CID 68903948
(3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate
CID 67653524

Frequently Asked Questions

What is the IUPAC name of bis(3,5-dihydroxyphenyl) pentanedioate?
The IUPAC name of bis(3,5-dihydroxyphenyl) pentanedioate (CID 54168599) is bis(3,5-dihydroxyphenyl) pentanedioate.
What is the SMILES notation for bis(3,5-dihydroxyphenyl) pentanedioate?
The canonical SMILES for bis(3,5-dihydroxyphenyl) pentanedioate is O=C(CCCC(=O)Oc1cc(O)cc(O)c1)Oc1cc(O)cc(O)c1.
What is the InChIKey of bis(3,5-dihydroxyphenyl) pentanedioate?
The InChIKey is OTKIYLHASLXGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O8/c18-10-4-11(19)7-14(6-10)24-16(22)2-1-3-17(23)25-15-8-12(20)5-13(21)9-15/h4-9,18-21H,1-3H2.
What are the key properties of bis(3,5-dihydroxyphenyl) pentanedioate?
bis(3,5-dihydroxyphenyl) pentanedioate has a molecular weight of 348.31 g/mol, XLogP of 2.19, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dihydroxyphenyl) pentanedioate is sourced from PubChem (CID 54168599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).