ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate

C11H10O6 — CID 23435285

IUPACethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate
SMILESCCOC(=O)c1cc(O)c(O)c(C(=O)C=O)c1
InChIInChI=1S/C11H10O6/c1-2-17-11(16)6-3-7(9(14)5-12)10(15)8(13)4-6/h3-5,13,15H,2H2,1H3
InChIKeyFSRMKZGMJFGPSR-UHFFFAOYSA-N
MW238.19 g/mol
LogP0.66
Rot. Bonds4

About ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate

ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate (PubChem CID 23435285) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate
PubChem CID23435285
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Nameethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate
SMILESCCOC(=O)c1cc(O)c(O)c(C(=O)C=O)c1
InChIInChI=1S/C11H10O6/c1-2-17-11(16)6-3-7(9(14)5-12)10(15)8(13)4-6/h3-5,13,15H,2H2,1H3
InChIKeyFSRMKZGMJFGPSR-UHFFFAOYSA-N
XLogP0.66
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331
ethyl 4-amino-3,5-dihydroxybenzoate
CID 130058658
butan-1-ol;ethyl 3,4,5-trihydroxybenzoate
CID 141464101
ethyl 4-bromo-3,5-dihydroxybenzoate
CID 57419684
ethyl 2,3,5-trihydroxybenzoate
CID 139843169
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
ethyl 4-bromo-3-fluoro-5-hydroxybenzoate
CID 131124712
propyl 3,4,5-trihydroxybenzoate
CID 4947
methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate
CID 10354719
2-(2,3-dihydroxy-5-pentylphenyl)-2-oxoacetaldehyde
CID 158818763
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate?
The IUPAC name of ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate (CID 23435285) is ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate?
The canonical SMILES for ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate is CCOC(=O)c1cc(O)c(O)c(C(=O)C=O)c1.
What is the InChIKey of ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate?
The InChIKey is FSRMKZGMJFGPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c1-2-17-11(16)6-3-7(9(14)5-12)10(15)8(13)4-6/h3-5,13,15H,2H2,1H3.
What are the key properties of ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate?
ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate has a molecular weight of 238.19 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate is sourced from PubChem (CID 23435285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).