ethyl 5-formyl-2,4-dihydroxybenzoate;ethyl 5-formyl-2,4-dimethoxybenzoate

C22H24O10 — CID 161017008

IUPACethyl 5-formyl-2,4-dihydroxybenzoate;ethyl 5-formyl-2,4-dimethoxybenzoate
SMILESCCOC(=O)c1cc(C=O)c(O)cc1O.CCOC(=O)c1cc(C=O)c(OC)cc1OC
InChIInChI=1S/C12H14O5.C10H10O5/c1-4-17-12(14)9-5-8(7-13)10(15-2)6-11(9)16-3;1-2-15-10(14)7-3-6(5-11)8(12)4-9(7)13/h5-7H,4H2,1-3H3;3-5,12-13H,2H2,1H3
InChIKeyTXVYMYFXXHXNDK-UHFFFAOYSA-N
MW448.42 g/mol
LogP2.78
Rot. Bonds8

About ethyl 5-formyl-2,4-dihydroxybenzoate;ethyl 5-formyl-2,4-dimethoxybenzoate

ethyl 5-formyl-2,4-dihydroxybenzoate;ethyl 5-formyl-2,4-dimethoxybenzoate (PubChem CID 161017008) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is ethyl 5-formyl-2,4-dihydroxybenzoate;ethyl 5-formyl-2,4-dimethoxybenzoate.

Molecular Properties

Compound Nameethyl 5-formyl-2,4-dihydroxybenzoate;ethyl 5-formyl-2,4-dimethoxybenzoate
PubChem CID161017008
Molecular FormulaC22H24O10
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Nameethyl 5-formyl-2,4-dihydroxybenzoate;ethyl 5-formyl-2,4-dimethoxybenzoate
SMILESCCOC(=O)c1cc(C=O)c(O)cc1O.CCOC(=O)c1cc(C=O)c(OC)cc1OC
InChIInChI=1S/C12H14O5.C10H10O5/c1-4-17-12(14)9-5-8(7-13)10(15-2)6-11(9)16-3;1-2-15-10(14)7-3-6(5-11)8(12)4-9(7)13/h5-7H,4H2,1-3H3;3-5,12-13H,2H2,1H3
InChIKeyTXVYMYFXXHXNDK-UHFFFAOYSA-N
XLogP2.78
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-cyano-4-formyl-2-methoxybenzoate
CID 134644126
ethyl 5-formyl-2-hydroxy-3-methoxybenzoate
CID 76851767
ethyl 5-cyano-4-formyl-2-hydroxybenzoate
CID 134644614
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
ethyl 4,5-diiodo-2-methoxybenzoate
CID 134644512
ethyl 4-cyano-2-formyl-5-methoxybenzoate
CID 134643526
2,4-dimethoxy-5-methylbenzaldehyde;2,4-dimethoxy-5-methylbenzoic acid
CID 162265472
ethyl 4-[4-(4-ethoxycarbonyl-3-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-hydroxybenzoate
CID 175788176
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
ethyl 5-amino-2-methoxybenzoate
CID 22180184
ethyl 5-ethenyl-2-methoxybenzoate
CID 172649040
ethyl 3-formyl-5-methoxy-2-nitrobenzoate
CID 171025047

Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-2,4-dihydroxybenzoate;ethyl 5-formyl-2,4-dimethoxybenzoate?
The IUPAC name of ethyl 5-formyl-2,4-dihydroxybenzoate;ethyl 5-formyl-2,4-dimethoxybenzoate (CID 161017008) is ethyl 5-formyl-2,4-dihydroxybenzoate;ethyl 5-formyl-2,4-dimethoxybenzoate.
What is the SMILES notation for ethyl 5-formyl-2,4-dihydroxybenzoate;ethyl 5-formyl-2,4-dimethoxybenzoate?
The canonical SMILES for ethyl 5-formyl-2,4-dihydroxybenzoate;ethyl 5-formyl-2,4-dimethoxybenzoate is CCOC(=O)c1cc(C=O)c(O)cc1O.CCOC(=O)c1cc(C=O)c(OC)cc1OC.
What is the InChIKey of ethyl 5-formyl-2,4-dihydroxybenzoate;ethyl 5-formyl-2,4-dimethoxybenzoate?
The InChIKey is TXVYMYFXXHXNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5.C10H10O5/c1-4-17-12(14)9-5-8(7-13)10(15-2)6-11(9)16-3;1-2-15-10(14)7-3-6(5-11)8(12)4-9(7)13/h5-7H,4H2,1-3H3;3-5,12-13H,2H2,1H3.
What are the key properties of ethyl 5-formyl-2,4-dihydroxybenzoate;ethyl 5-formyl-2,4-dimethoxybenzoate?
ethyl 5-formyl-2,4-dihydroxybenzoate;ethyl 5-formyl-2,4-dimethoxybenzoate has a molecular weight of 448.42 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-2,4-dihydroxybenzoate;ethyl 5-formyl-2,4-dimethoxybenzoate is sourced from PubChem (CID 161017008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).