1-O-ethyl 5-O-(methoxymethyl) pentanedioate

C9H16O5 — CID 174421826

IUPAC1-O-ethyl 5-O-(methoxymethyl) pentanedioate
SMILESCCOC(=O)CCCC(=O)OCOC
InChIInChI=1S/C9H16O5/c1-3-13-8(10)5-4-6-9(11)14-7-12-2/h3-7H2,1-2H3
InChIKeyIJGHXTXTSPRGQD-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.87
Rot. Bonds7

About 1-O-ethyl 5-O-(methoxymethyl) pentanedioate

1-O-ethyl 5-O-(methoxymethyl) pentanedioate (PubChem CID 174421826) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-O-ethyl 5-O-(methoxymethyl) pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-(methoxymethyl) pentanedioate
PubChem CID174421826
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name1-O-ethyl 5-O-(methoxymethyl) pentanedioate
SMILESCCOC(=O)CCCC(=O)OCOC
InChIInChI=1S/C9H16O5/c1-3-13-8(10)5-4-6-9(11)14-7-12-2/h3-7H2,1-2H3
InChIKeyIJGHXTXTSPRGQD-UHFFFAOYSA-N
XLogP0.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(methoxymethylperoxy)-5-oxopentanoate
CID 174421827
diethyl hexanedioate
CID 160747628
diethyl icosanedioate
CID 5058538
ethyl 5-methoxypentanoate
CID 21476247
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
5-ethoxy-5-oxopentaneperoxoic acid
CID 15430781
methane;methoxymethyl butanoate
CID 159855538
sodium;diethyl decanedioate;hydride
CID 173076435
dipotassium bis(5-ethoxy-5-oxopentanoate)
CID 141062236
ethyl 5-ethoxy-5-sulfanylidenepentanoate
CID 54196447
ethyl hexanoate;zirconium(2+)
CID 161370000
ethyl hexanoate;mercury
CID 174624991

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-(methoxymethyl) pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-(methoxymethyl) pentanedioate (CID 174421826) is 1-O-ethyl 5-O-(methoxymethyl) pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-(methoxymethyl) pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-(methoxymethyl) pentanedioate is CCOC(=O)CCCC(=O)OCOC.
What is the InChIKey of 1-O-ethyl 5-O-(methoxymethyl) pentanedioate?
The InChIKey is IJGHXTXTSPRGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-3-13-8(10)5-4-6-9(11)14-7-12-2/h3-7H2,1-2H3.
What are the key properties of 1-O-ethyl 5-O-(methoxymethyl) pentanedioate?
1-O-ethyl 5-O-(methoxymethyl) pentanedioate has a molecular weight of 204.22 g/mol, XLogP of 0.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-(methoxymethyl) pentanedioate is sourced from PubChem (CID 174421826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).