2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid

C14H10O7 — CID 101344973

IUPAC2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid
SMILESO=C(c1ccc(O)c(O)c1)c1cc(O)cc(O)c1C(=O)O
InChIInChI=1S/C14H10O7/c15-7-4-8(12(14(20)21)11(18)5-7)13(19)6-1-2-9(16)10(17)3-6/h1-5,15-18H,(H,20,21)
InChIKeyXHIWAMWVGHRXAE-UHFFFAOYSA-N
MW290.23 g/mol
LogP1.44
Rot. Bonds3

About 2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid

2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid (PubChem CID 101344973) has the molecular formula C14H10O7 and a molecular weight of 290.23 g/mol. Its IUPAC name is 2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid
PubChem CID101344973
Molecular FormulaC14H10O7
Molecular Weight290.23 g/mol
Exact Mass290.04
IUPAC Name2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid
SMILESO=C(c1ccc(O)c(O)c1)c1cc(O)cc(O)c1C(=O)O
InChIInChI=1S/C14H10O7/c15-7-4-8(12(14(20)21)11(18)5-7)13(19)6-1-2-9(16)10(17)3-6/h1-5,15-18H,(H,20,21)
InChIKeyXHIWAMWVGHRXAE-UHFFFAOYSA-N
XLogP1.44
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone
CID 172840396
benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
(3,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone
CID 129260082
3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one
CID 90666180
(3,4-dihydroxyphenyl)-(3-hydroxyphenyl)methanone
CID 19931688
2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid
CID 139838866
benzene-1,2,4-triol;benzoic acid
CID 161265651
(4-bromophenyl)-(3,4-dihydroxyphenyl)methanone
CID 23509276
(3,4-dihydroxyphenyl)-(3-hydroxyphenyl)methanone;(3,4-dihydroxyphenyl)-(4-hydroxyphenyl)methanone
CID 19931686
3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid
CID 159794787
(3,4-difluorophenyl)-(3,4-dihydroxyphenyl)methanone
CID 117000378

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid?
The IUPAC name of 2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid (CID 101344973) is 2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid.
What is the SMILES notation for 2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid?
The canonical SMILES for 2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid is O=C(c1ccc(O)c(O)c1)c1cc(O)cc(O)c1C(=O)O.
What is the InChIKey of 2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid?
The InChIKey is XHIWAMWVGHRXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O7/c15-7-4-8(12(14(20)21)11(18)5-7)13(19)6-1-2-9(16)10(17)3-6/h1-5,15-18H,(H,20,21).
What are the key properties of 2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid?
2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid has a molecular weight of 290.23 g/mol, XLogP of 1.44, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid is sourced from PubChem (CID 101344973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).