(3-oxooxiran-2-yl) 2-methylidenepent-4-enoate

C8H8O4 — CID 87789492

IUPAC(3-oxooxiran-2-yl) 2-methylidenepent-4-enoate
SMILESC=CCC(=C)C(=O)OC1OC1=O
InChIInChI=1S/C8H8O4/c1-3-4-5(2)6(9)11-8-7(10)12-8/h3,8H,1-2,4H2
InChIKeyPAXSCJKATNVSMJ-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.54
Rot. Bonds4

About (3-oxooxiran-2-yl) 2-methylidenepent-4-enoate

(3-oxooxiran-2-yl) 2-methylidenepent-4-enoate (PubChem CID 87789492) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is (3-oxooxiran-2-yl) 2-methylidenepent-4-enoate.

Molecular Properties

Compound Name(3-oxooxiran-2-yl) 2-methylidenepent-4-enoate
PubChem CID87789492
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name(3-oxooxiran-2-yl) 2-methylidenepent-4-enoate
SMILESC=CCC(=C)C(=O)OC1OC1=O
InChIInChI=1S/C8H8O4/c1-3-4-5(2)6(9)11-8-7(10)12-8/h3,8H,1-2,4H2
InChIKeyPAXSCJKATNVSMJ-UHFFFAOYSA-N
XLogP0.54
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxooxiran-2-yl) 2-methylidenepent-4-enoate?
The IUPAC name of (3-oxooxiran-2-yl) 2-methylidenepent-4-enoate (CID 87789492) is (3-oxooxiran-2-yl) 2-methylidenepent-4-enoate.
What is the SMILES notation for (3-oxooxiran-2-yl) 2-methylidenepent-4-enoate?
The canonical SMILES for (3-oxooxiran-2-yl) 2-methylidenepent-4-enoate is C=CCC(=C)C(=O)OC1OC1=O.
What is the InChIKey of (3-oxooxiran-2-yl) 2-methylidenepent-4-enoate?
The InChIKey is PAXSCJKATNVSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-3-4-5(2)6(9)11-8-7(10)12-8/h3,8H,1-2,4H2.
What are the key properties of (3-oxooxiran-2-yl) 2-methylidenepent-4-enoate?
(3-oxooxiran-2-yl) 2-methylidenepent-4-enoate has a molecular weight of 168.15 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxooxiran-2-yl) 2-methylidenepent-4-enoate is sourced from PubChem (CID 87789492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).