1-O-ethyl 3-O-(methoxymethyl) propanedioate

C7H12O5 — CID 20688157

IUPAC1-O-ethyl 3-O-(methoxymethyl) propanedioate
SMILESCCOC(=O)CC(=O)OCOC
InChIInChI=1S/C7H12O5/c1-3-11-6(8)4-7(9)12-5-10-2/h3-5H2,1-2H3
InChIKeyWEDDCEGEZHWRHB-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.09
Rot. Bonds5

About 1-O-ethyl 3-O-(methoxymethyl) propanedioate

1-O-ethyl 3-O-(methoxymethyl) propanedioate (PubChem CID 20688157) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(methoxymethyl) propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(methoxymethyl) propanedioate
PubChem CID20688157
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name1-O-ethyl 3-O-(methoxymethyl) propanedioate
SMILESCCOC(=O)CC(=O)OCOC
InChIInChI=1S/C7H12O5/c1-3-11-6(8)4-7(9)12-5-10-2/h3-5H2,1-2H3
InChIKeyWEDDCEGEZHWRHB-UHFFFAOYSA-N
XLogP0.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl Malonate
CID 7761
Methyl 3,3-dimethoxypropionate
CID 81924
Ethyl 3,3-diethoxypropionate
CID 66389
Diethyl malonate-d2
CID 12197541
Diethyl malonate-2-13C
CID 12197542
1-Ethyl 3-methyl malonate
CID 278506
3,3-Diethoxypropanoic acid
CID 415282
Diethyl malonate-1,3-13C2
CID 12197544
Ethyl 3,3,3-triethoxypropanoate
CID 10933407
Diethyl (1,2-~13~C_2_)propanedioate
CID 71309317
Monodeuterodiethyl malonate
CID 12197548
Methyl 3,3-diethoxypropanoate
CID 13561269

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(methoxymethyl) propanedioate?
The IUPAC name of 1-O-ethyl 3-O-(methoxymethyl) propanedioate (CID 20688157) is 1-O-ethyl 3-O-(methoxymethyl) propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(methoxymethyl) propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(methoxymethyl) propanedioate is CCOC(=O)CC(=O)OCOC.
What is the InChIKey of 1-O-ethyl 3-O-(methoxymethyl) propanedioate?
The InChIKey is WEDDCEGEZHWRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-3-11-6(8)4-7(9)12-5-10-2/h3-5H2,1-2H3.
What are the key properties of 1-O-ethyl 3-O-(methoxymethyl) propanedioate?
1-O-ethyl 3-O-(methoxymethyl) propanedioate has a molecular weight of 176.17 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(methoxymethyl) propanedioate is sourced from PubChem (CID 20688157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).