[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate

C15H22O6 — CID 58805573

IUPAC[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate
SMILESC=CC(=O)OCC(COC(=O)C=C)COC(=O)C(C)CC
InChIInChI=1S/C15H22O6/c1-5-11(4)15(18)21-10-12(8-19-13(16)6-2)9-20-14(17)7-3/h6-7,11-12H,2-3,5,8-10H2,1,4H3
InChIKeyCLXBZKICPTXSBZ-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.65
Rot. Bonds10

About [3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate

[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate (PubChem CID 58805573) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is [3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate.

Molecular Properties

Compound Name[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate
PubChem CID58805573
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate
SMILESC=CC(=O)OCC(COC(=O)C=C)COC(=O)C(C)CC
InChIInChI=1S/C15H22O6/c1-5-11(4)15(18)21-10-12(8-19-13(16)6-2)9-20-14(17)7-3/h6-7,11-12H,2-3,5,8-10H2,1,4H3
InChIKeyCLXBZKICPTXSBZ-UHFFFAOYSA-N
XLogP1.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

2-hydroxypropyl 2-methyl-3-prop-2-enoyloxypropanoate
CID 151533065
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium
CID 162495521
1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate
CID 166589996
3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate
CID 161178594
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
2-propylpentyl 2-methylbutanoate
CID 155014190
2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate
CID 58435878
1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate
CID 59302077
2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate
CID 58203094
[2-[(dimethylamino)methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 139724297
(2-ethyl-3-oxobutyl) prop-2-enoate
CID 20778543

Frequently Asked Questions

What is the IUPAC name of [3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate?
The IUPAC name of [3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate (CID 58805573) is [3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate.
What is the SMILES notation for [3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate?
The canonical SMILES for [3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate is C=CC(=O)OCC(COC(=O)C=C)COC(=O)C(C)CC.
What is the InChIKey of [3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate?
The InChIKey is CLXBZKICPTXSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-5-11(4)15(18)21-10-12(8-19-13(16)6-2)9-20-14(17)7-3/h6-7,11-12H,2-3,5,8-10H2,1,4H3.
What are the key properties of [3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate?
[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate has a molecular weight of 298.34 g/mol, XLogP of 1.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate is sourced from PubChem (CID 58805573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).