bis(3,4,5-trihydroxyphenyl) nonanedioate

C21H24O10 — CID 139657055

IUPACbis(3,4,5-trihydroxyphenyl) nonanedioate
SMILESO=C(CCCCCCCC(=O)Oc1cc(O)c(O)c(O)c1)Oc1cc(O)c(O)c(O)c1
InChIInChI=1S/C21H24O10/c22-14-8-12(9-15(23)20(14)28)30-18(26)6-4-2-1-3-5-7-19(27)31-13-10-16(24)21(29)17(25)11-13/h8-11,22-25,28-29H,1-7H2
InChIKeyLLADKLORGYKAKI-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.16
Rot. Bonds10

About bis(3,4,5-trihydroxyphenyl) nonanedioate

bis(3,4,5-trihydroxyphenyl) nonanedioate (PubChem CID 139657055) has the molecular formula C21H24O10 and a molecular weight of 436.41 g/mol. Its IUPAC name is bis(3,4,5-trihydroxyphenyl) nonanedioate.

Molecular Properties

Compound Namebis(3,4,5-trihydroxyphenyl) nonanedioate
PubChem CID139657055
Molecular FormulaC21H24O10
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Namebis(3,4,5-trihydroxyphenyl) nonanedioate
SMILESO=C(CCCCCCCC(=O)Oc1cc(O)c(O)c(O)c1)Oc1cc(O)c(O)c(O)c1
InChIInChI=1S/C21H24O10/c22-14-8-12(9-15(23)20(14)28)30-18(26)6-4-2-1-3-5-7-19(27)31-13-10-16(24)21(29)17(25)11-13/h8-11,22-25,28-29H,1-7H2
InChIKeyLLADKLORGYKAKI-UHFFFAOYSA-N
XLogP3.16
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 53.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis(3,4,5-trihydroxyphenyl) nonanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(3,4-dihydroxyphenyl) heptanedioate
CID 139661214
bis(3,5-dihydroxyphenyl) pentanedioate
CID 54168599
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
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) pentanoate
CID 67920605
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
(3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate
CID 123631065
diphenyl nonanedioate
CID 18428919
(3,5-difluorophenyl) 6-bromohexanoate
CID 549761
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744

Frequently Asked Questions

What is the IUPAC name of bis(3,4,5-trihydroxyphenyl) nonanedioate?
The IUPAC name of bis(3,4,5-trihydroxyphenyl) nonanedioate (CID 139657055) is bis(3,4,5-trihydroxyphenyl) nonanedioate.
What is the SMILES notation for bis(3,4,5-trihydroxyphenyl) nonanedioate?
The canonical SMILES for bis(3,4,5-trihydroxyphenyl) nonanedioate is O=C(CCCCCCCC(=O)Oc1cc(O)c(O)c(O)c1)Oc1cc(O)c(O)c(O)c1.
What is the InChIKey of bis(3,4,5-trihydroxyphenyl) nonanedioate?
The InChIKey is LLADKLORGYKAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O10/c22-14-8-12(9-15(23)20(14)28)30-18(26)6-4-2-1-3-5-7-19(27)31-13-10-16(24)21(29)17(25)11-13/h8-11,22-25,28-29H,1-7H2.
What are the key properties of bis(3,4,5-trihydroxyphenyl) nonanedioate?
bis(3,4,5-trihydroxyphenyl) nonanedioate has a molecular weight of 436.41 g/mol, XLogP of 3.16, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4,5-trihydroxyphenyl) nonanedioate is sourced from PubChem (CID 139657055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).