butanedioic acid;2-ethyl-4,5-dihydro-1,3-oxazole

C9H15NO5 — CID 175167547

IUPACbutanedioic acid;2-ethyl-4,5-dihydro-1,3-oxazole
SMILESCCC1=NCCO1.O=C(O)CCC(=O)O
InChIInChI=1S/C5H9NO.C4H6O4/c1-2-5-6-3-4-7-5;5-3(6)1-2-4(7)8/h2-4H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyHHWMLYWYFOOGSO-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.76
Rot. Bonds4

About butanedioic acid;2-ethyl-4,5-dihydro-1,3-oxazole

butanedioic acid;2-ethyl-4,5-dihydro-1,3-oxazole (PubChem CID 175167547) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is butanedioic acid;2-ethyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Namebutanedioic acid;2-ethyl-4,5-dihydro-1,3-oxazole
PubChem CID175167547
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Namebutanedioic acid;2-ethyl-4,5-dihydro-1,3-oxazole
SMILESCCC1=NCCO1.O=C(O)CCC(=O)O
InChIInChI=1S/C5H9NO.C4H6O4/c1-2-5-6-3-4-7-5;5-3(6)1-2-4(7)8/h2-4H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyHHWMLYWYFOOGSO-UHFFFAOYSA-N
XLogP0.76
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-ethyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of butanedioic acid;2-ethyl-4,5-dihydro-1,3-oxazole (CID 175167547) is butanedioic acid;2-ethyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for butanedioic acid;2-ethyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for butanedioic acid;2-ethyl-4,5-dihydro-1,3-oxazole is CCC1=NCCO1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-ethyl-4,5-dihydro-1,3-oxazole?
The InChIKey is HHWMLYWYFOOGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.C4H6O4/c1-2-5-6-3-4-7-5;5-3(6)1-2-4(7)8/h2-4H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-ethyl-4,5-dihydro-1,3-oxazole?
butanedioic acid;2-ethyl-4,5-dihydro-1,3-oxazole has a molecular weight of 217.22 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-ethyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 175167547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).