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

C9H12O4 — CID 151484441

IUPAC(5-ethyl-2-oxooxolan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1CC(CC)OC1=O
InChIInChI=1S/C9H12O4/c1-3-6-5-7(9(11)12-6)13-8(10)4-2/h4,6-7H,2-3,5H2,1H3
InChIKeyPNDQGVVTDYXVDR-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds3

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

(5-ethyl-2-oxooxolan-3-yl) prop-2-enoate (PubChem CID 151484441) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (5-ethyl-2-oxooxolan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(5-ethyl-2-oxooxolan-3-yl) prop-2-enoate
PubChem CID151484441
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(5-ethyl-2-oxooxolan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1CC(CC)OC1=O
InChIInChI=1S/C9H12O4/c1-3-6-5-7(9(11)12-6)13-8(10)4-2/h4,6-7H,2-3,5H2,1H3
InChIKeyPNDQGVVTDYXVDR-UHFFFAOYSA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2-oxooxolan-3-yl) prop-2-enoate?
The IUPAC name of (5-ethyl-2-oxooxolan-3-yl) prop-2-enoate (CID 151484441) is (5-ethyl-2-oxooxolan-3-yl) prop-2-enoate.
What is the SMILES notation for (5-ethyl-2-oxooxolan-3-yl) prop-2-enoate?
The canonical SMILES for (5-ethyl-2-oxooxolan-3-yl) prop-2-enoate is C=CC(=O)OC1CC(CC)OC1=O.
What is the InChIKey of (5-ethyl-2-oxooxolan-3-yl) prop-2-enoate?
The InChIKey is PNDQGVVTDYXVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-6-5-7(9(11)12-6)13-8(10)4-2/h4,6-7H,2-3,5H2,1H3.
What are the key properties of (5-ethyl-2-oxooxolan-3-yl) prop-2-enoate?
(5-ethyl-2-oxooxolan-3-yl) prop-2-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-oxooxolan-3-yl) prop-2-enoate is sourced from PubChem (CID 151484441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).