5-O-ethyl 1-O-methyl pentanedioate

C8H14O4 — CID 533712

IUPAC5-O-ethyl 1-O-methyl pentanedioate
SMILESCCOC(=O)CCCC(=O)OC
InChIInChI=1S/C8H14O4/c1-3-12-8(10)6-4-5-7(9)11-2/h3-6H2,1-2H3
InChIKeyYHRUNAIXGSNSTP-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.89
Rot. Bonds5

About 5-O-ethyl 1-O-methyl pentanedioate

5-O-ethyl 1-O-methyl pentanedioate (PubChem CID 533712) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl pentanedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl pentanedioate
PubChem CID533712
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name5-O-ethyl 1-O-methyl pentanedioate
SMILESCCOC(=O)CCCC(=O)OC
InChIInChI=1S/C8H14O4/c1-3-12-8(10)6-4-5-7(9)11-2/h3-6H2,1-2H3
InChIKeyYHRUNAIXGSNSTP-UHFFFAOYSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-methyl pentanedioate?
The IUPAC name of 5-O-ethyl 1-O-methyl pentanedioate (CID 533712) is 5-O-ethyl 1-O-methyl pentanedioate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl pentanedioate?
The canonical SMILES for 5-O-ethyl 1-O-methyl pentanedioate is CCOC(=O)CCCC(=O)OC.
What is the InChIKey of 5-O-ethyl 1-O-methyl pentanedioate?
The InChIKey is YHRUNAIXGSNSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-3-12-8(10)6-4-5-7(9)11-2/h3-6H2,1-2H3.
What are the key properties of 5-O-ethyl 1-O-methyl pentanedioate?
5-O-ethyl 1-O-methyl pentanedioate has a molecular weight of 174.20 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-methyl pentanedioate is sourced from PubChem (CID 533712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).