ethyl 3-formyl-5-(4-methyl-1,3-dioxetan-2-yl)benzoate

C13H14O5 — CID 87996720

IUPACethyl 3-formyl-5-(4-methyl-1,3-dioxetan-2-yl)benzoate
SMILESCCOC(=O)c1cc(C=O)cc(C2OC(C)O2)c1
InChIInChI=1S/C13H14O5/c1-3-16-12(15)10-4-9(7-14)5-11(6-10)13-17-8(2)18-13/h4-8,13H,3H2,1-2H3
InChIKeyCMLKEFZWRCKEHI-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.07
Rot. Bonds4

About ethyl 3-formyl-5-(4-methyl-1,3-dioxetan-2-yl)benzoate

ethyl 3-formyl-5-(4-methyl-1,3-dioxetan-2-yl)benzoate (PubChem CID 87996720) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl 3-formyl-5-(4-methyl-1,3-dioxetan-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-formyl-5-(4-methyl-1,3-dioxetan-2-yl)benzoate
PubChem CID87996720
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Nameethyl 3-formyl-5-(4-methyl-1,3-dioxetan-2-yl)benzoate
SMILESCCOC(=O)c1cc(C=O)cc(C2OC(C)O2)c1
InChIInChI=1S/C13H14O5/c1-3-16-12(15)10-4-9(7-14)5-11(6-10)13-17-8(2)18-13/h4-8,13H,3H2,1-2H3
InChIKeyCMLKEFZWRCKEHI-UHFFFAOYSA-N
XLogP2.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.07
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

ethyl 3-formyl-5-(3-oxopropyl)benzoate
CID 134642858
ethyl 3-formyl-5-(trifluoromethoxy)benzoate
CID 164892904
ethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate
CID 70669561
ethyl 4-(N-(4-ethoxycarbonylphenyl)-4-formylanilino)benzoate
CID 146802367
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
ethyl 3,5-dicyclopropyloxybenzoate
CID 156633394
ethyl 4-formyl-2-methoxy-6-methylbenzoate
CID 171024646
ethyl 2,4,4,6-tetramethyl-5-(4-methyl-1,3-dioxetan-2-yl)-1H-pyridine-3-carboxylate
CID 70297891
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331
methyl 3-formyl-5-methylbenzoate
CID 58369548
ethyl 6-chloro-5-formylpyridine-3-carboxylate
CID 150533511

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-5-(4-methyl-1,3-dioxetan-2-yl)benzoate?
The IUPAC name of ethyl 3-formyl-5-(4-methyl-1,3-dioxetan-2-yl)benzoate (CID 87996720) is ethyl 3-formyl-5-(4-methyl-1,3-dioxetan-2-yl)benzoate.
What is the SMILES notation for ethyl 3-formyl-5-(4-methyl-1,3-dioxetan-2-yl)benzoate?
The canonical SMILES for ethyl 3-formyl-5-(4-methyl-1,3-dioxetan-2-yl)benzoate is CCOC(=O)c1cc(C=O)cc(C2OC(C)O2)c1.
What is the InChIKey of ethyl 3-formyl-5-(4-methyl-1,3-dioxetan-2-yl)benzoate?
The InChIKey is CMLKEFZWRCKEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-3-16-12(15)10-4-9(7-14)5-11(6-10)13-17-8(2)18-13/h4-8,13H,3H2,1-2H3.
What are the key properties of ethyl 3-formyl-5-(4-methyl-1,3-dioxetan-2-yl)benzoate?
ethyl 3-formyl-5-(4-methyl-1,3-dioxetan-2-yl)benzoate has a molecular weight of 250.25 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-5-(4-methyl-1,3-dioxetan-2-yl)benzoate is sourced from PubChem (CID 87996720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).