1-(2-methylprop-2-enoyloxy)prop-2-enyl butanoate

C11H16O4 — CID 135363368

IUPAC1-(2-methylprop-2-enoyloxy)prop-2-enyl butanoate
SMILESC=CC(OC(=O)CCC)OC(=O)C(=C)C
InChIInChI=1S/C11H16O4/c1-5-7-9(12)14-10(6-2)15-11(13)8(3)4/h6,10H,2-3,5,7H2,1,4H3
InChIKeyYPXYBXKAAWIQQF-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.96
Rot. Bonds6

About 1-(2-methylprop-2-enoyloxy)prop-2-enyl butanoate

1-(2-methylprop-2-enoyloxy)prop-2-enyl butanoate (PubChem CID 135363368) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoyloxy)prop-2-enyl butanoate.

Molecular Properties

Compound Name1-(2-methylprop-2-enoyloxy)prop-2-enyl butanoate
PubChem CID135363368
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name1-(2-methylprop-2-enoyloxy)prop-2-enyl butanoate
SMILESC=CC(OC(=O)CCC)OC(=O)C(=C)C
InChIInChI=1S/C11H16O4/c1-5-7-9(12)14-10(6-2)15-11(13)8(3)4/h6,10H,2-3,5,7H2,1,4H3
InChIKeyYPXYBXKAAWIQQF-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(2-methylprop-2-enoyloxy)prop-2-enyl butanoate 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 1-(2-methylprop-2-enoyloxy)prop-2-enyl butanoate?
The IUPAC name of 1-(2-methylprop-2-enoyloxy)prop-2-enyl butanoate (CID 135363368) is 1-(2-methylprop-2-enoyloxy)prop-2-enyl butanoate.
What is the SMILES notation for 1-(2-methylprop-2-enoyloxy)prop-2-enyl butanoate?
The canonical SMILES for 1-(2-methylprop-2-enoyloxy)prop-2-enyl butanoate is C=CC(OC(=O)CCC)OC(=O)C(=C)C.
What is the InChIKey of 1-(2-methylprop-2-enoyloxy)prop-2-enyl butanoate?
The InChIKey is YPXYBXKAAWIQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-7-9(12)14-10(6-2)15-11(13)8(3)4/h6,10H,2-3,5,7H2,1,4H3.
What are the key properties of 1-(2-methylprop-2-enoyloxy)prop-2-enyl butanoate?
1-(2-methylprop-2-enoyloxy)prop-2-enyl butanoate has a molecular weight of 212.24 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoyloxy)prop-2-enyl butanoate is sourced from PubChem (CID 135363368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).