[2-(2-oxobut-3-enoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate

C16H22O6 — CID 169033201

IUPAC[2-(2-oxobut-3-enoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate
SMILESC=CC(=O)COCC(CC)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C16H22O6/c1-5-13(17)9-20-10-16(8-4,11-21-14(18)6-2)12-22-15(19)7-3/h5-7H,1-3,8-12H2,4H3
InChIKeyLGRPWGFVECKDCL-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.61
Rot. Bonds12

About [2-(2-oxobut-3-enoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate

[2-(2-oxobut-3-enoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate (PubChem CID 169033201) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is [2-(2-oxobut-3-enoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(2-oxobut-3-enoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate
PubChem CID169033201
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name[2-(2-oxobut-3-enoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate
SMILESC=CC(=O)COCC(CC)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C16H22O6/c1-5-13(17)9-20-10-16(8-4,11-21-14(18)6-2)12-22-15(19)7-3/h5-7H,1-3,8-12H2,4H3
InChIKeyLGRPWGFVECKDCL-UHFFFAOYSA-N
XLogP1.61
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2-oxobut-3-enoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-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 [2-(2-oxobut-3-enoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate?
The IUPAC name of [2-(2-oxobut-3-enoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate (CID 169033201) is [2-(2-oxobut-3-enoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate.
What is the SMILES notation for [2-(2-oxobut-3-enoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate?
The canonical SMILES for [2-(2-oxobut-3-enoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate is C=CC(=O)COCC(CC)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-(2-oxobut-3-enoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate?
The InChIKey is LGRPWGFVECKDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-5-13(17)9-20-10-16(8-4,11-21-14(18)6-2)12-22-15(19)7-3/h5-7H,1-3,8-12H2,4H3.
What are the key properties of [2-(2-oxobut-3-enoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate?
[2-(2-oxobut-3-enoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate has a molecular weight of 310.35 g/mol, XLogP of 1.61, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-oxobut-3-enoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate is sourced from PubChem (CID 169033201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).