(1-acetylperoxy-2-methyl-1-oxopent-2-en-3-yl) acetate

C10H14O6 — CID 173202469

IUPAC(1-acetylperoxy-2-methyl-1-oxopent-2-en-3-yl) acetate
SMILESCCC(OC(C)=O)=C(C)C(=O)OOC(C)=O
InChIInChI=1S/C10H14O6/c1-5-9(14-7(3)11)6(2)10(13)16-15-8(4)12/h5H2,1-4H3
InChIKeyFQJFDWMVZDUKNB-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.25
Rot. Bonds3

About (1-acetylperoxy-2-methyl-1-oxopent-2-en-3-yl) acetate

(1-acetylperoxy-2-methyl-1-oxopent-2-en-3-yl) acetate (PubChem CID 173202469) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is (1-acetylperoxy-2-methyl-1-oxopent-2-en-3-yl) acetate.

Molecular Properties

Compound Name(1-acetylperoxy-2-methyl-1-oxopent-2-en-3-yl) acetate
PubChem CID173202469
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name(1-acetylperoxy-2-methyl-1-oxopent-2-en-3-yl) acetate
SMILESCCC(OC(C)=O)=C(C)C(=O)OOC(C)=O
InChIInChI=1S/C10H14O6/c1-5-9(14-7(3)11)6(2)10(13)16-15-8(4)12/h5H2,1-4H3
InChIKeyFQJFDWMVZDUKNB-UHFFFAOYSA-N
XLogP1.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

1,1-dichlorobut-1-en-2-yl acetate
CID 88784840
acetyl 3-acetyl-2-methylhex-2-eneperoxoate
CID 173070680
acetyl ethaneperoxoate;rhodium
CID 175911498
acetyl ethaneperoxoate;propan-2-one
CID 21225532
acetyl ethaneperoxoate;ethane
CID 91004145
alumane;diacetyl oxalate
CID 173325871
acetyl propanoate;cobalt
CID 88660334
acetyl propanoate;copper
CID 174868474
ethyl (E)-3-acetyloxy-2-prop-2-enoxypent-2-enoate
CID 87596957
acetyl acetate;chromium(2+)
CID 19978523
acetyl acetate;hydrochloride
CID 87138027
CID 160689228
CID 160689228

Frequently Asked Questions

What is the IUPAC name of (1-acetylperoxy-2-methyl-1-oxopent-2-en-3-yl) acetate?
The IUPAC name of (1-acetylperoxy-2-methyl-1-oxopent-2-en-3-yl) acetate (CID 173202469) is (1-acetylperoxy-2-methyl-1-oxopent-2-en-3-yl) acetate.
What is the SMILES notation for (1-acetylperoxy-2-methyl-1-oxopent-2-en-3-yl) acetate?
The canonical SMILES for (1-acetylperoxy-2-methyl-1-oxopent-2-en-3-yl) acetate is CCC(OC(C)=O)=C(C)C(=O)OOC(C)=O.
What is the InChIKey of (1-acetylperoxy-2-methyl-1-oxopent-2-en-3-yl) acetate?
The InChIKey is FQJFDWMVZDUKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-5-9(14-7(3)11)6(2)10(13)16-15-8(4)12/h5H2,1-4H3.
What are the key properties of (1-acetylperoxy-2-methyl-1-oxopent-2-en-3-yl) acetate?
(1-acetylperoxy-2-methyl-1-oxopent-2-en-3-yl) acetate has a molecular weight of 230.22 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylperoxy-2-methyl-1-oxopent-2-en-3-yl) acetate is sourced from PubChem (CID 173202469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).