4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid

C12H12O6 — CID 171877975

IUPAC4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid
SMILESO=Cc1cc(C=O)cc(C(O)C(O)CC(=O)O)c1
InChIInChI=1S/C12H12O6/c13-5-7-1-8(6-14)3-9(2-7)12(18)10(15)4-11(16)17/h1-3,5-6,10,12,15,18H,4H2,(H,16,17)
InChIKeySDHDQIWBGYICEC-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.18
Rot. Bonds6

About 4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid

4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171877975) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid
PubChem CID171877975
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid
SMILESO=Cc1cc(C=O)cc(C(O)C(O)CC(=O)O)c1
InChIInChI=1S/C12H12O6/c13-5-7-1-8(6-14)3-9(2-7)12(18)10(15)4-11(16)17/h1-3,5-6,10,12,15,18H,4H2,(H,16,17)
InChIKeySDHDQIWBGYICEC-UHFFFAOYSA-N
XLogP0.18
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877613
4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid
CID 171878028
5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 171860282
4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877541
4-(4-amino-3,5-dichlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877758
5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 170826321
4-(3-formylphenyl)-3,4-dihydroxybutanamide
CID 171898794
4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877702
3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde
CID 170827955
4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid
CID 171878383
methyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171896532
4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878329

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid (CID 171877975) is 4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid is O=Cc1cc(C=O)cc(C(O)C(O)CC(=O)O)c1.
What is the InChIKey of 4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is SDHDQIWBGYICEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c13-5-7-1-8(6-14)3-9(2-7)12(18)10(15)4-11(16)17/h1-3,5-6,10,12,15,18H,4H2,(H,16,17).
What are the key properties of 4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid?
4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 252.22 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171877975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).