propoxycarbonyl but-2-eneperoxoate

C8H12O5 — CID 174379479

IUPACpropoxycarbonyl but-2-eneperoxoate
SMILESCC=CC(=O)OOC(=O)OCCC
InChIInChI=1S/C8H12O5/c1-3-5-7(9)12-13-8(10)11-6-4-2/h3,5H,4,6H2,1-2H3
InChIKeyDQHNWCGWVHNKNR-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.58
Rot. Bonds3

About propoxycarbonyl but-2-eneperoxoate

propoxycarbonyl but-2-eneperoxoate (PubChem CID 174379479) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is propoxycarbonyl but-2-eneperoxoate.

Molecular Properties

Compound Namepropoxycarbonyl but-2-eneperoxoate
PubChem CID174379479
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namepropoxycarbonyl but-2-eneperoxoate
SMILESCC=CC(=O)OOC(=O)OCCC
InChIInChI=1S/C8H12O5/c1-3-5-7(9)12-13-8(10)11-6-4-2/h3,5H,4,6H2,1-2H3
InChIKeyDQHNWCGWVHNKNR-UHFFFAOYSA-N
XLogP1.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

dodecyl (E)-but-2-enoate
CID 5462914
ethyl (E)-but-2-enoate;methanamine
CID 88817268
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
2-[methyl(dipropoxy)silyl]ethyl but-2-enoate
CID 141215928
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
propyl 3-aminoprop-2-enoate
CID 154061664
tert-butylperoxy propyl carbonate
CID 22326011
propane;propyl but-2-enoate;zirconium(4+)
CID 173037079
[[(E)-prop-1-enyl]-(propoxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate
CID 90905920
3-but-2-enoyloxypropylphosphonous acid
CID 151118739
chloromethyl propyl carbonate
CID 22595330
3-methylbutyl (Z)-but-2-enoate
CID 93481892

Frequently Asked Questions

What is the IUPAC name of propoxycarbonyl but-2-eneperoxoate?
The IUPAC name of propoxycarbonyl but-2-eneperoxoate (CID 174379479) is propoxycarbonyl but-2-eneperoxoate.
What is the SMILES notation for propoxycarbonyl but-2-eneperoxoate?
The canonical SMILES for propoxycarbonyl but-2-eneperoxoate is CC=CC(=O)OOC(=O)OCCC.
What is the InChIKey of propoxycarbonyl but-2-eneperoxoate?
The InChIKey is DQHNWCGWVHNKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-3-5-7(9)12-13-8(10)11-6-4-2/h3,5H,4,6H2,1-2H3.
What are the key properties of propoxycarbonyl but-2-eneperoxoate?
propoxycarbonyl but-2-eneperoxoate has a molecular weight of 188.18 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propoxycarbonyl but-2-eneperoxoate is sourced from PubChem (CID 174379479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).