[3-(3-methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate

C14H20O4 — CID 129142709

IUPAC[3-(3-methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC1CCCOC1OC(=O)C(=C)C
InChIInChI=1S/C14H20O4/c1-9(2)12(15)8-11-6-5-7-17-14(11)18-13(16)10(3)4/h11,14H,1,3,5-8H2,2,4H3
InChIKeyPALBULLJNQNHTC-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.39
Rot. Bonds5

About [3-(3-methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate

[3-(3-methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate (PubChem CID 129142709) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [3-(3-methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(3-methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate
PubChem CID129142709
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[3-(3-methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC1CCCOC1OC(=O)C(=C)C
InChIInChI=1S/C14H20O4/c1-9(2)12(15)8-11-6-5-7-17-14(11)18-13(16)10(3)4/h11,14H,1,3,5-8H2,2,4H3
InChIKeyPALBULLJNQNHTC-UHFFFAOYSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(3-methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(3-methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [3-(3-methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate (CID 129142709) is [3-(3-methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(3-methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(3-methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)CC1CCCOC1OC(=O)C(=C)C.
What is the InChIKey of [3-(3-methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate?
The InChIKey is PALBULLJNQNHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)12(15)8-11-6-5-7-17-14(11)18-13(16)10(3)4/h11,14H,1,3,5-8H2,2,4H3.
What are the key properties of [3-(3-methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate?
[3-(3-methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 129142709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).