prop-2-enoyl decaneperoxoate

C13H22O4 — CID 175558054

IUPACprop-2-enoyl decaneperoxoate
SMILESC=CC(=O)OOC(=O)CCCCCCCCC
InChIInChI=1S/C13H22O4/c1-3-5-6-7-8-9-10-11-13(15)17-16-12(14)4-2/h4H,2-3,5-11H2,1H3
InChIKeyJTGRYRKHKQIWSL-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.31
Rot. Bonds9

About prop-2-enoyl decaneperoxoate

prop-2-enoyl decaneperoxoate (PubChem CID 175558054) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is prop-2-enoyl decaneperoxoate.

Molecular Properties

Compound Nameprop-2-enoyl decaneperoxoate
PubChem CID175558054
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameprop-2-enoyl decaneperoxoate
SMILESC=CC(=O)OOC(=O)CCCCCCCCC
InChIInChI=1S/C13H22O4/c1-3-5-6-7-8-9-10-11-13(15)17-16-12(14)4-2/h4H,2-3,5-11H2,1H3
InChIKeyJTGRYRKHKQIWSL-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
octanoyl tridecaneperoxoate
CID 141014591
prop-2-enoyl tetradecanoate
CID 157201572
butanoyl octaneperoxoate
CID 155389347
propanoyl dodecaneperoxoate
CID 88596729
prop-2-enyl decaneperoxoate
CID 150777769
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate
CID 159864612
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441
acetyl decaneperoxoate
CID 18943120
undecanoyloxy undecaneperoxoate
CID 88844001

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl decaneperoxoate?
The IUPAC name of prop-2-enoyl decaneperoxoate (CID 175558054) is prop-2-enoyl decaneperoxoate.
What is the SMILES notation for prop-2-enoyl decaneperoxoate?
The canonical SMILES for prop-2-enoyl decaneperoxoate is C=CC(=O)OOC(=O)CCCCCCCCC.
What is the InChIKey of prop-2-enoyl decaneperoxoate?
The InChIKey is JTGRYRKHKQIWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-5-6-7-8-9-10-11-13(15)17-16-12(14)4-2/h4H,2-3,5-11H2,1H3.
What are the key properties of prop-2-enoyl decaneperoxoate?
prop-2-enoyl decaneperoxoate has a molecular weight of 242.31 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl decaneperoxoate is sourced from PubChem (CID 175558054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).