(4,5-dimethyl-2-oxooxolan-3-yl) prop-2-enoate

C9H12O4 — CID 18546592

IUPAC(4,5-dimethyl-2-oxooxolan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1C(=O)OC(C)C1C
InChIInChI=1S/C9H12O4/c1-4-7(10)13-8-5(2)6(3)12-9(8)11/h4-6,8H,1H2,2-3H3
InChIKeyRSEWMFNQRIYQFE-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.67
Rot. Bonds2

About (4,5-dimethyl-2-oxooxolan-3-yl) prop-2-enoate

(4,5-dimethyl-2-oxooxolan-3-yl) prop-2-enoate (PubChem CID 18546592) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (4,5-dimethyl-2-oxooxolan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(4,5-dimethyl-2-oxooxolan-3-yl) prop-2-enoate
PubChem CID18546592
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(4,5-dimethyl-2-oxooxolan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1C(=O)OC(C)C1C
InChIInChI=1S/C9H12O4/c1-4-7(10)13-8-5(2)6(3)12-9(8)11/h4-6,8H,1H2,2-3H3
InChIKeyRSEWMFNQRIYQFE-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.67
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 (4,5-dimethyl-2-oxooxolan-3-yl) prop-2-enoate?
The IUPAC name of (4,5-dimethyl-2-oxooxolan-3-yl) prop-2-enoate (CID 18546592) is (4,5-dimethyl-2-oxooxolan-3-yl) prop-2-enoate.
What is the SMILES notation for (4,5-dimethyl-2-oxooxolan-3-yl) prop-2-enoate?
The canonical SMILES for (4,5-dimethyl-2-oxooxolan-3-yl) prop-2-enoate is C=CC(=O)OC1C(=O)OC(C)C1C.
What is the InChIKey of (4,5-dimethyl-2-oxooxolan-3-yl) prop-2-enoate?
The InChIKey is RSEWMFNQRIYQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-7(10)13-8-5(2)6(3)12-9(8)11/h4-6,8H,1H2,2-3H3.
What are the key properties of (4,5-dimethyl-2-oxooxolan-3-yl) prop-2-enoate?
(4,5-dimethyl-2-oxooxolan-3-yl) prop-2-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-2-oxooxolan-3-yl) prop-2-enoate is sourced from PubChem (CID 18546592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).