4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid

C10H14O6 — CID 87071553

IUPAC4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid
SMILESC=C(C)C(=O)CCOOC(=O)CCC(=O)O
InChIInChI=1S/C10H14O6/c1-7(2)8(11)5-6-15-16-10(14)4-3-9(12)13/h1,3-6H2,2H3,(H,12,13)
InChIKeyCYLDKHZOKCAZLA-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.86
Rot. Bonds8

About 4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid

4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid (PubChem CID 87071553) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid
PubChem CID87071553
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid
SMILESC=C(C)C(=O)CCOOC(=O)CCC(=O)O
InChIInChI=1S/C10H14O6/c1-7(2)8(11)5-6-15-16-10(14)4-3-9(12)13/h1,3-6H2,2H3,(H,12,13)
InChIKeyCYLDKHZOKCAZLA-UHFFFAOYSA-N
XLogP0.86
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid
CID 87506668
sodium 4-(2-carboxyethylperoxy)-4-oxobutanoate
CID 88775673
4-oxo-4-pentylperoxybutanoic acid
CID 91029083
butanedioic acid;bis(2-methylprop-2-enoic acid)
CID 87659592
6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoic acid
CID 88979296
(4-methyl-3-oxopent-4-enyl) carbamate
CID 137378458
(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125
(4-methyl-3-oxopent-4-enyl) butanoate
CID 170015933
dibutyl butanediperoxoate
CID 154146674
2-methyl-5-[2-[2-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]ethoxy]ethoxy]pent-1-en-3-one
CID 90191283
4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid
CID 18388488
8-butylperoxy-8-oxooctanoic acid
CID 87528775

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid?
The IUPAC name of 4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid (CID 87071553) is 4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid is C=C(C)C(=O)CCOOC(=O)CCC(=O)O.
What is the InChIKey of 4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid?
The InChIKey is CYLDKHZOKCAZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-7(2)8(11)5-6-15-16-10(14)4-3-9(12)13/h1,3-6H2,2H3,(H,12,13).
What are the key properties of 4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid?
4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid has a molecular weight of 230.22 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid is sourced from PubChem (CID 87071553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).