4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid

C12H14O5 — CID 171877613

IUPAC4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
SMILESCc1cc(C=O)cc(C(O)C(O)CC(=O)O)c1
InChIInChI=1S/C12H14O5/c1-7-2-8(6-13)4-9(3-7)12(17)10(14)5-11(15)16/h2-4,6,10,12,14,17H,5H2,1H3,(H,15,16)
InChIKeySWDWXBNXVRYNGX-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.68
Rot. Bonds5

About 4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid

4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171877613) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
PubChem CID171877613
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
SMILESCc1cc(C=O)cc(C(O)C(O)CC(=O)O)c1
InChIInChI=1S/C12H14O5/c1-7-2-8(6-13)4-9(3-7)12(17)10(14)5-11(15)16/h2-4,6,10,12,14,17H,5H2,1H3,(H,15,16)
InChIKeySWDWXBNXVRYNGX-UHFFFAOYSA-N
XLogP0.68
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.68
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

4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid
CID 171877975
4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid
CID 171878028
benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855860
4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877603
4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877702
4-(2-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877602
5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 171860282
4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877541
(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol
CID 102316400
4-(4-amino-3,5-dichlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877758
(2R)-2-(3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 57035958
methyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171896532

Frequently Asked Questions

What is the IUPAC name of 4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid (CID 171877613) is 4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid is Cc1cc(C=O)cc(C(O)C(O)CC(=O)O)c1.
What is the InChIKey of 4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is SWDWXBNXVRYNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-7-2-8(6-13)4-9(3-7)12(17)10(14)5-11(15)16/h2-4,6,10,12,14,17H,5H2,1H3,(H,15,16).
What are the key properties of 4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid?
4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 238.24 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171877613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).