4-O-ethyl 1-O-methyl butanedioate

C7H12O4 — CID 522068

IUPAC4-O-ethyl 1-O-methyl butanedioate
SMILESCCOC(=O)CCC(=O)OC
InChIInChI=1S/C7H12O4/c1-3-11-7(9)5-4-6(8)10-2/h3-5H2,1-2H3
InChIKeyHXXRQBBSGZDQNP-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.50
Rot. Bonds4

About 4-O-ethyl 1-O-methyl butanedioate

4-O-ethyl 1-O-methyl butanedioate (PubChem CID 522068) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl butanedioate
PubChem CID522068
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name4-O-ethyl 1-O-methyl butanedioate
SMILESCCOC(=O)CCC(=O)OC
InChIInChI=1S/C7H12O4/c1-3-11-7(9)5-4-6(8)10-2/h3-5H2,1-2H3
InChIKeyHXXRQBBSGZDQNP-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl 4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoate
CID 43407383
ethyl 4-[ethyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate
CID 54979582
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
tris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane)
CID 160546445
ethyl 5-(2-methoxy-2-oxoethyl)sulfonyl-4-oxopentanoate
CID 103485795
1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate
CID 88776427
ethyl 3-hydroxypropanoate
CID 160663371
diethyl icosanedioate
CID 5058538
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl butanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl butanedioate (CID 522068) is 4-O-ethyl 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl butanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl butanedioate is CCOC(=O)CCC(=O)OC.
What is the InChIKey of 4-O-ethyl 1-O-methyl butanedioate?
The InChIKey is HXXRQBBSGZDQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-11-7(9)5-4-6(8)10-2/h3-5H2,1-2H3.
What are the key properties of 4-O-ethyl 1-O-methyl butanedioate?
4-O-ethyl 1-O-methyl butanedioate has a molecular weight of 160.17 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl butanedioate is sourced from PubChem (CID 522068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).