5-ethenylperoxypentane-2,3-dione

C7H10O4 — CID 58307719

IUPAC5-ethenylperoxypentane-2,3-dione
SMILESC=COOCCC(=O)C(C)=O
InChIInChI=1S/C7H10O4/c1-3-10-11-5-4-7(9)6(2)8/h3H,1,4-5H2,2H3
InChIKeyHCUWMUHTVWDEFB-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.63
Rot. Bonds6

About 5-ethenylperoxypentane-2,3-dione

5-ethenylperoxypentane-2,3-dione (PubChem CID 58307719) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 5-ethenylperoxypentane-2,3-dione.

Molecular Properties

Compound Name5-ethenylperoxypentane-2,3-dione
PubChem CID58307719
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name5-ethenylperoxypentane-2,3-dione
SMILESC=COOCCC(=O)C(C)=O
InChIInChI=1S/C7H10O4/c1-3-10-11-5-4-7(9)6(2)8/h3H,1,4-5H2,2H3
InChIKeyHCUWMUHTVWDEFB-UHFFFAOYSA-N
XLogP0.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[2-[2-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]ethoxy]ethoxy]pent-1-en-3-one
CID 90191283
1-ethenylperoxyoctane
CID 71433457
6-ethenoxy-2-methylhex-1-en-3-one
CID 59637756
2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate
CID 123927081
gadolinium;hexane-2,3-dione
CID 87787502
neodymium;pentane-2,3-dione
CID 160925961
CID 159579687
CID 159579687
europium;pentane-2,3-dione
CID 162017929
pentane-2,3-dione;vanadium
CID 157322907
CID 161186115
CID 161186115
5-methoxy-3-methylidenepentan-2-one;bis(5-methoxy-2-methylpent-1-en-3-one)
CID 91201755
4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid
CID 87071553

Frequently Asked Questions

What is the IUPAC name of 5-ethenylperoxypentane-2,3-dione?
The IUPAC name of 5-ethenylperoxypentane-2,3-dione (CID 58307719) is 5-ethenylperoxypentane-2,3-dione.
What is the SMILES notation for 5-ethenylperoxypentane-2,3-dione?
The canonical SMILES for 5-ethenylperoxypentane-2,3-dione is C=COOCCC(=O)C(C)=O.
What is the InChIKey of 5-ethenylperoxypentane-2,3-dione?
The InChIKey is HCUWMUHTVWDEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-10-11-5-4-7(9)6(2)8/h3H,1,4-5H2,2H3.
What are the key properties of 5-ethenylperoxypentane-2,3-dione?
5-ethenylperoxypentane-2,3-dione has a molecular weight of 158.15 g/mol, XLogP of 0.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenylperoxypentane-2,3-dione is sourced from PubChem (CID 58307719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).