3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid

C10H10O5 — CID 86112736

IUPAC3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid
SMILESCc1c(C)c(C(=O)O)c(O)c(C=O)c1O
InChIInChI=1S/C10H10O5/c1-4-5(2)8(12)6(3-11)9(13)7(4)10(14)15/h3,12-13H,1-2H3,(H,14,15)
InChIKeyAPCKVSVKIBIFKE-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.23
Rot. Bonds2

About 3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid

3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid (PubChem CID 86112736) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid.

Molecular Properties

Compound Name3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid
PubChem CID86112736
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid
SMILESCc1c(C)c(C(=O)O)c(O)c(C=O)c1O
InChIInChI=1S/C10H10O5/c1-4-5(2)8(12)6(3-11)9(13)7(4)10(14)15/h3,12-13H,1-2H3,(H,14,15)
InChIKeyAPCKVSVKIBIFKE-UHFFFAOYSA-N
XLogP1.23
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid
CID 175200191
4,6-dihydroxy-2,5-dimethylbenzene-1,3-dicarboxylic acid
CID 90345911
7,8-diformyl-10-hydroxy-1,2,3,5,6,9-hexamethylpyrene-4-carboxylic acid
CID 143250816
methyl 5-chloro-3-formyl-2,4-dihydroxy-6-methylbenzoate
CID 6426724
4-formyl-3,5-dimethylphthalic acid
CID 121217143
2,3,4,5-tetrafluoro-6-formylbenzoic acid
CID 89331543
2,3,4,5-tetrabromo-6-formylbenzoic acid
CID 54303767
methyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate
CID 601423
2-hydroxy-3,5,6-trimethylbenzoic acid
CID 23352517
2-amino-3-hydroxy-4,5,6-trimethylbenzaldehyde
CID 58512865
2,3,4-triformyl-6-methylbenzoic acid
CID 87124233
5-formyl-2-hydroxy-3,4-dimethylbenzoic acid
CID 87724241

Frequently Asked Questions

What is the IUPAC name of 3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid?
The IUPAC name of 3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid (CID 86112736) is 3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid.
What is the SMILES notation for 3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid?
The canonical SMILES for 3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid is Cc1c(C)c(C(=O)O)c(O)c(C=O)c1O.
What is the InChIKey of 3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid?
The InChIKey is APCKVSVKIBIFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-4-5(2)8(12)6(3-11)9(13)7(4)10(14)15/h3,12-13H,1-2H3,(H,14,15).
What are the key properties of 3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid?
3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid has a molecular weight of 210.18 g/mol, XLogP of 1.23, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid is sourced from PubChem (CID 86112736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).