2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate)

C15H28O8 — CID 159398856

IUPAC2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate)
SMILESC=CC(=O)OOCC.C=CC(=O)OOCC.CC(C)(CO)CO
InChIInChI=1S/2C5H8O3.C5H12O2/c2*1-3-5(6)8-7-4-2;1-5(2,3-6)4-7/h2*3H,1,4H2,2H3;6-7H,3-4H2,1-2H3
InChIKeyLNBSKWVLUJUCLA-UHFFFAOYSA-N
MW336.38 g/mol
LogP1.33
Rot. Bonds8

About 2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate)

2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate) (PubChem CID 159398856) has the molecular formula C15H28O8 and a molecular weight of 336.38 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate).

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate)
PubChem CID159398856
Molecular FormulaC15H28O8
Molecular Weight336.38 g/mol
Exact Mass336.18
IUPAC Name2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate)
SMILESC=CC(=O)OOCC.C=CC(=O)OOCC.CC(C)(CO)CO
InChIInChI=1S/2C5H8O3.C5H12O2/c2*1-3-5(6)8-7-4-2;1-5(2,3-6)4-7/h2*3H,1,4H2,2H3;6-7H,3-4H2,1-2H3
InChIKeyLNBSKWVLUJUCLA-UHFFFAOYSA-N
XLogP1.33
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl prop-2-eneperoxoate
CID 18352416
ethyl prop-2-eneperoxoate;imidazolidin-2-one
CID 175137257
2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid)
CID 162215044
ethyl 2-oxoethaneperoxoate
CID 18324539
decyl prop-2-eneperoxoate
CID 151851991
2,2-dimethylbutyl prop-2-enoate;methanediol
CID 143956030
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
3-[ethoxy-(3-hydroxy-2,2-dimethylpropyl)silyl]propyl prop-2-enoate
CID 175317789
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl prop-2-enoate;hydroiodide
CID 159738872

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate)?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate) (CID 159398856) is 2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate).
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate)?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate) is C=CC(=O)OOCC.C=CC(=O)OOCC.CC(C)(CO)CO.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate)?
The InChIKey is LNBSKWVLUJUCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8O3.C5H12O2/c2*1-3-5(6)8-7-4-2;1-5(2,3-6)4-7/h2*3H,1,4H2,2H3;6-7H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate)?
2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate) has a molecular weight of 336.38 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate) is sourced from PubChem (CID 159398856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).