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

C9H12O4 — CID 163217032

IUPAC(5-methyl-2-oxooxolan-3-yl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1CC(C)OC1=O
InChIInChI=1S/C9H12O4/c1-3-8(10)12-5-7-4-6(2)13-9(7)11/h3,6-7H,1,4-5H2,2H3
InChIKeyHRSNOMGJBCYZPL-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.67
Rot. Bonds3

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

(5-methyl-2-oxooxolan-3-yl)methyl prop-2-enoate (PubChem CID 163217032) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (5-methyl-2-oxooxolan-3-yl)methyl prop-2-enoate.

Molecular Properties

Compound Name(5-methyl-2-oxooxolan-3-yl)methyl prop-2-enoate
PubChem CID163217032
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(5-methyl-2-oxooxolan-3-yl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1CC(C)OC1=O
InChIInChI=1S/C9H12O4/c1-3-8(10)12-5-7-4-6(2)13-9(7)11/h3,6-7H,1,4-5H2,2H3
InChIKeyHRSNOMGJBCYZPL-UHFFFAOYSA-N
XLogP0.67
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 ≤ 50.67
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 (5-methyl-2-oxooxolan-3-yl)methyl prop-2-enoate?
The IUPAC name of (5-methyl-2-oxooxolan-3-yl)methyl prop-2-enoate (CID 163217032) is (5-methyl-2-oxooxolan-3-yl)methyl prop-2-enoate.
What is the SMILES notation for (5-methyl-2-oxooxolan-3-yl)methyl prop-2-enoate?
The canonical SMILES for (5-methyl-2-oxooxolan-3-yl)methyl prop-2-enoate is C=CC(=O)OCC1CC(C)OC1=O.
What is the InChIKey of (5-methyl-2-oxooxolan-3-yl)methyl prop-2-enoate?
The InChIKey is HRSNOMGJBCYZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-8(10)12-5-7-4-6(2)13-9(7)11/h3,6-7H,1,4-5H2,2H3.
What are the key properties of (5-methyl-2-oxooxolan-3-yl)methyl prop-2-enoate?
(5-methyl-2-oxooxolan-3-yl)methyl prop-2-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxooxolan-3-yl)methyl prop-2-enoate is sourced from PubChem (CID 163217032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).