dimethyl 5-formylbenzene-1,3-dicarboxylate

C11H10O5 — CID 15183982

IUPACdimethyl 5-formylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C=O)cc(C(=O)OC)c1
InChIInChI=1S/C11H10O5/c1-15-10(13)8-3-7(6-12)4-9(5-8)11(14)16-2/h3-6H,1-2H3
InChIKeyCNOSLEHLXKSKSH-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.07
Rot. Bonds3

About dimethyl 5-formylbenzene-1,3-dicarboxylate

dimethyl 5-formylbenzene-1,3-dicarboxylate (PubChem CID 15183982) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is dimethyl 5-formylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-formylbenzene-1,3-dicarboxylate
PubChem CID15183982
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Namedimethyl 5-formylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C=O)cc(C(=O)OC)c1
InChIInChI=1S/C11H10O5/c1-15-10(13)8-3-7(6-12)4-9(5-8)11(14)16-2/h3-6H,1-2H3
InChIKeyCNOSLEHLXKSKSH-UHFFFAOYSA-N
XLogP1.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-formyl-5-methylbenzoate
CID 58369548
methyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate
CID 145404652
methyl 3-formyl-5-phenylbenzoate
CID 88561174
methyl 3-azido-5-formylbenzoate
CID 151860200
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
CID 175788810
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 3-(difluoromethyl)-5-[(dimethylamino)methyl]benzoate;methyl 3-[(dimethylamino)methyl]-5-formylbenzoate
CID 159125466
dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
methyl 2,3-difluoro-5-formylbenzoate
CID 115021891
methyl 3-formyl-4,5-dihydroxybenzoate
CID 163300874
methyl 4-(2-chloro-4-formylphenoxy)-3,5-dimethoxybenzoate
CID 167057664
methyl 3,5-diformyl-2-hydroxybenzoate
CID 870121

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-formylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-formylbenzene-1,3-dicarboxylate (CID 15183982) is dimethyl 5-formylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-formylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-formylbenzene-1,3-dicarboxylate is COC(=O)c1cc(C=O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-formylbenzene-1,3-dicarboxylate?
The InChIKey is CNOSLEHLXKSKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-15-10(13)8-3-7(6-12)4-9(5-8)11(14)16-2/h3-6H,1-2H3.
What are the key properties of dimethyl 5-formylbenzene-1,3-dicarboxylate?
dimethyl 5-formylbenzene-1,3-dicarboxylate has a molecular weight of 222.20 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-formylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 15183982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).