acetyl 3-(5-oxooxolan-2-yl)prop-2-enoate

C9H10O5 — CID 91600741

IUPACacetyl 3-(5-oxooxolan-2-yl)prop-2-enoate
SMILESCC(=O)OC(=O)C=CC1CCC(=O)O1
InChIInChI=1S/C9H10O5/c1-6(10)13-8(11)4-2-7-3-5-9(12)14-7/h2,4,7H,3,5H2,1H3
InChIKeyOJBVDDCUWLYARU-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.34
Rot. Bonds2

About acetyl 3-(5-oxooxolan-2-yl)prop-2-enoate

acetyl 3-(5-oxooxolan-2-yl)prop-2-enoate (PubChem CID 91600741) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is acetyl 3-(5-oxooxolan-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameacetyl 3-(5-oxooxolan-2-yl)prop-2-enoate
PubChem CID91600741
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Nameacetyl 3-(5-oxooxolan-2-yl)prop-2-enoate
SMILESCC(=O)OC(=O)C=CC1CCC(=O)O1
InChIInChI=1S/C9H10O5/c1-6(10)13-8(11)4-2-7-3-5-9(12)14-7/h2,4,7H,3,5H2,1H3
InChIKeyOJBVDDCUWLYARU-UHFFFAOYSA-N
XLogP0.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(8R,16R)-(-)-pyrenophorin
CID 11109605
(3E,5S)-3-[(E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hept-4-enylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179724
Japonilure
CID 6435920
CID 6444323
CID 6444323
diethyl (E)-4-oxohept-2-enedioate
CID 44389472
(5S)-5-[(1E,3E,5E,7E)-deca-1,3,5,7-tetraenyl]oxolan-2-one
CID 162655447
Manshurolide
CID 14527198
(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
CID 44179793
5-Butylfuran-2(5H)-one
CID 121779
(e)-Dodec-5-en-4-olide
CID 18466382
Buibuilactone
CID 56936043
5-Propylfuran-2(5H)-one
CID 93769

Frequently Asked Questions

What is the IUPAC name of acetyl 3-(5-oxooxolan-2-yl)prop-2-enoate?
The IUPAC name of acetyl 3-(5-oxooxolan-2-yl)prop-2-enoate (CID 91600741) is acetyl 3-(5-oxooxolan-2-yl)prop-2-enoate.
What is the SMILES notation for acetyl 3-(5-oxooxolan-2-yl)prop-2-enoate?
The canonical SMILES for acetyl 3-(5-oxooxolan-2-yl)prop-2-enoate is CC(=O)OC(=O)C=CC1CCC(=O)O1.
What is the InChIKey of acetyl 3-(5-oxooxolan-2-yl)prop-2-enoate?
The InChIKey is OJBVDDCUWLYARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-6(10)13-8(11)4-2-7-3-5-9(12)14-7/h2,4,7H,3,5H2,1H3.
What are the key properties of acetyl 3-(5-oxooxolan-2-yl)prop-2-enoate?
acetyl 3-(5-oxooxolan-2-yl)prop-2-enoate has a molecular weight of 198.17 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-(5-oxooxolan-2-yl)prop-2-enoate is sourced from PubChem (CID 91600741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).