1-O-ethyl 4-O-formyl butanedioate

C7H10O5 — CID 91193992

IUPAC1-O-ethyl 4-O-formyl butanedioate
SMILESCCOC(=O)CCC(=O)OC=O
InChIInChI=1S/C7H10O5/c1-2-11-6(9)3-4-7(10)12-5-8/h5H,2-4H2,1H3
InChIKeyGDUBVNGJTNEZAA-UHFFFAOYSA-N
MW174.15 g/mol
LogP0.03
Rot. Bonds5

About 1-O-ethyl 4-O-formyl butanedioate

1-O-ethyl 4-O-formyl butanedioate (PubChem CID 91193992) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 1-O-ethyl 4-O-formyl butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-formyl butanedioate
PubChem CID91193992
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name1-O-ethyl 4-O-formyl butanedioate
SMILESCCOC(=O)CCC(=O)OC=O
InChIInChI=1S/C7H10O5/c1-2-11-6(9)3-4-7(10)12-5-8/h5H,2-4H2,1H3
InChIKeyGDUBVNGJTNEZAA-UHFFFAOYSA-N
XLogP0.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-formylpent-4-enoate
CID 13223493
diethyl 4-ethylideneheptanedioate
CID 52912519
ethyl butanoate;formic acid
CID 160963123
ethyl acetate;4-formyloxy-4-oxobutanoic acid;2-hydroxypropanoic acid
CID 87625292
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl (E)-4-methyl-6-oxohex-4-enoate
CID 125476644
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
4-O-chloro 1-O-formyl butanedioate
CID 57452790
ethyl (E)-4-ethylhex-4-enoate
CID 25229380
5-ethoxy-2-methylidene-5-oxopentanoic acid
CID 19745038

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-formyl butanedioate?
The IUPAC name of 1-O-ethyl 4-O-formyl butanedioate (CID 91193992) is 1-O-ethyl 4-O-formyl butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-formyl butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-formyl butanedioate is CCOC(=O)CCC(=O)OC=O.
What is the InChIKey of 1-O-ethyl 4-O-formyl butanedioate?
The InChIKey is GDUBVNGJTNEZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-2-11-6(9)3-4-7(10)12-5-8/h5H,2-4H2,1H3.
What are the key properties of 1-O-ethyl 4-O-formyl butanedioate?
1-O-ethyl 4-O-formyl butanedioate has a molecular weight of 174.15 g/mol, XLogP of 0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-formyl butanedioate is sourced from PubChem (CID 91193992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).