[2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate

C13H22O4 — CID 163045211

IUPAC[2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC(C)COC(=O)C(C)C
InChIInChI=1S/C13H22O4/c1-6-11(5)13(15)17-8-10(4)7-16-12(14)9(2)3/h6,9-10H,7-8H2,1-5H3
InChIKeyFLTVZJARTYUYKH-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.33
Rot. Bonds6

About [2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate

[2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate (PubChem CID 163045211) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate
PubChem CID163045211
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC(C)COC(=O)C(C)C
InChIInChI=1S/C13H22O4/c1-6-11(5)13(15)17-8-10(4)7-16-12(14)9(2)3/h6,9-10H,7-8H2,1-5H3
InChIKeyFLTVZJARTYUYKH-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-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-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate?
The IUPAC name of [2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate (CID 163045211) is [2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate.
What is the SMILES notation for [2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate?
The canonical SMILES for [2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate is CC=C(C)C(=O)OCC(C)COC(=O)C(C)C.
What is the InChIKey of [2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate?
The InChIKey is FLTVZJARTYUYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-11(5)13(15)17-8-10(4)7-16-12(14)9(2)3/h6,9-10H,7-8H2,1-5H3.
What are the key properties of [2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate?
[2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate is sourced from PubChem (CID 163045211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).