1-O-ethyl 3-O-[3-[5-(hydroxymethyl)furan-2-yl]-3-oxopropyl] propanedioate

C13H16O7 — CID 146563740

IUPAC1-O-ethyl 3-O-[3-[5-(hydroxymethyl)furan-2-yl]-3-oxopropyl] propanedioate
SMILESCCOC(=O)CC(=O)OCCC(=O)c1ccc(CO)o1
InChIInChI=1S/C13H16O7/c1-2-18-12(16)7-13(17)19-6-5-10(15)11-4-3-9(8-14)20-11/h3-4,14H,2,5-8H2,1H3
InChIKeyGTTVELXFZAANOH-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.84
Rot. Bonds8

About 1-O-ethyl 3-O-[3-[5-(hydroxymethyl)furan-2-yl]-3-oxopropyl] propanedioate

1-O-ethyl 3-O-[3-[5-(hydroxymethyl)furan-2-yl]-3-oxopropyl] propanedioate (PubChem CID 146563740) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[3-[5-(hydroxymethyl)furan-2-yl]-3-oxopropyl] propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[3-[5-(hydroxymethyl)furan-2-yl]-3-oxopropyl] propanedioate
PubChem CID146563740
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name1-O-ethyl 3-O-[3-[5-(hydroxymethyl)furan-2-yl]-3-oxopropyl] propanedioate
SMILESCCOC(=O)CC(=O)OCCC(=O)c1ccc(CO)o1
InChIInChI=1S/C13H16O7/c1-2-18-12(16)7-13(17)19-6-5-10(15)11-4-3-9(8-14)20-11/h3-4,14H,2,5-8H2,1H3
InChIKeyGTTVELXFZAANOH-UHFFFAOYSA-N
XLogP0.84
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]ethanone
CID 91750740
1-(5-ethylfuran-2-yl)butan-1-one
CID 62344781
methyl 5-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]furan-2-carboxylate
CID 62012233
methyl 5-[[(2-ethoxy-2-oxoethyl)amino]methyl]furan-2-carboxylate
CID 60810799
2,3-dihydroxy-1-[5-(hydroxymethyl)furan-2-yl]butan-1-one
CID 123406498
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
1-[5-(hydroxymethyl)furan-2-yl]ethenyl 2-methylprop-2-enoate
CID 67891886
5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid
CID 170990527
ethyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 86193635
ethyl (3R)-3-amino-2-fluoro-3-[5-(hydroxymethyl)furan-2-yl]propanoate
CID 171243533
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[3-[5-(hydroxymethyl)furan-2-yl]-3-oxopropyl] propanedioate?
The IUPAC name of 1-O-ethyl 3-O-[3-[5-(hydroxymethyl)furan-2-yl]-3-oxopropyl] propanedioate (CID 146563740) is 1-O-ethyl 3-O-[3-[5-(hydroxymethyl)furan-2-yl]-3-oxopropyl] propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[3-[5-(hydroxymethyl)furan-2-yl]-3-oxopropyl] propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[3-[5-(hydroxymethyl)furan-2-yl]-3-oxopropyl] propanedioate is CCOC(=O)CC(=O)OCCC(=O)c1ccc(CO)o1.
What is the InChIKey of 1-O-ethyl 3-O-[3-[5-(hydroxymethyl)furan-2-yl]-3-oxopropyl] propanedioate?
The InChIKey is GTTVELXFZAANOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-2-18-12(16)7-13(17)19-6-5-10(15)11-4-3-9(8-14)20-11/h3-4,14H,2,5-8H2,1H3.
What are the key properties of 1-O-ethyl 3-O-[3-[5-(hydroxymethyl)furan-2-yl]-3-oxopropyl] propanedioate?
1-O-ethyl 3-O-[3-[5-(hydroxymethyl)furan-2-yl]-3-oxopropyl] propanedioate has a molecular weight of 284.26 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[3-[5-(hydroxymethyl)furan-2-yl]-3-oxopropyl] propanedioate is sourced from PubChem (CID 146563740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).