(4-oxooxan-3-yl) 2-methylprop-2-enoate

C9H12O4 — CID 53377883

IUPAC(4-oxooxan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1COCCC1=O
InChIInChI=1S/C9H12O4/c1-6(2)9(11)13-8-5-12-4-3-7(8)10/h8H,1,3-5H2,2H3
InChIKeyOSPPHLQLVLQOJU-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.46
Rot. Bonds2

About (4-oxooxan-3-yl) 2-methylprop-2-enoate

(4-oxooxan-3-yl) 2-methylprop-2-enoate (PubChem CID 53377883) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (4-oxooxan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-oxooxan-3-yl) 2-methylprop-2-enoate
PubChem CID53377883
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(4-oxooxan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1COCCC1=O
InChIInChI=1S/C9H12O4/c1-6(2)9(11)13-8-5-12-4-3-7(8)10/h8H,1,3-5H2,2H3
InChIKeyOSPPHLQLVLQOJU-UHFFFAOYSA-N
XLogP0.46
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 ≤ 50.46
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-oxooxan-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (4-oxooxan-3-yl) 2-methylprop-2-enoate (CID 53377883) is (4-oxooxan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (4-oxooxan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (4-oxooxan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1COCCC1=O.
What is the InChIKey of (4-oxooxan-3-yl) 2-methylprop-2-enoate?
The InChIKey is OSPPHLQLVLQOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(2)9(11)13-8-5-12-4-3-7(8)10/h8H,1,3-5H2,2H3.
What are the key properties of (4-oxooxan-3-yl) 2-methylprop-2-enoate?
(4-oxooxan-3-yl) 2-methylprop-2-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxooxan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 53377883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).