2-(1-tert-butylperoxypropylidene)butanedioic acid

C11H18O6 — CID 154166047

IUPAC2-(1-tert-butylperoxypropylidene)butanedioic acid
SMILESCCC(OOC(C)(C)C)=C(CC(=O)O)C(=O)O
InChIInChI=1S/C11H18O6/c1-5-8(16-17-11(2,3)4)7(10(14)15)6-9(12)13/h5-6H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyXRRCSBVWKALGPD-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.96
Rot. Bonds6

About 2-(1-tert-butylperoxypropylidene)butanedioic acid

2-(1-tert-butylperoxypropylidene)butanedioic acid (PubChem CID 154166047) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-(1-tert-butylperoxypropylidene)butanedioic acid.

Molecular Properties

Compound Name2-(1-tert-butylperoxypropylidene)butanedioic acid
PubChem CID154166047
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name2-(1-tert-butylperoxypropylidene)butanedioic acid
SMILESCCC(OOC(C)(C)C)=C(CC(=O)O)C(=O)O
InChIInChI=1S/C11H18O6/c1-5-8(16-17-11(2,3)4)7(10(14)15)6-9(12)13/h5-6H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyXRRCSBVWKALGPD-UHFFFAOYSA-N
XLogP1.96
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-tert-butylperoxy-3-ethylbut-2-enedioic acid
CID 54159207
4-ethyl-4-methyl-3-oxohexanoic acid
CID 10511393
2-(4-oxohexan-2-ylidene)butanedioic acid
CID 90971699
ditert-butyl (Z)-but-2-enediperoxoate
CID 14454683
propanoic acid;hydrate
CID 57432895
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
CID 54570374
tert-butyl ethaneperoxoate;hexane
CID 175444597
1-tert-butylperoxyethenyl hydrogen carbonate
CID 88711954
tert-butyl 2-methylpropaneperoxoate
CID 160633746
ditert-butyl 2-methylpropanediperoxoate
CID 101280540
2-[(2-methylpropan-2-yl)oxyperoxy]-2-oxoacetic acid
CID 22461779

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butylperoxypropylidene)butanedioic acid?
The IUPAC name of 2-(1-tert-butylperoxypropylidene)butanedioic acid (CID 154166047) is 2-(1-tert-butylperoxypropylidene)butanedioic acid.
What is the SMILES notation for 2-(1-tert-butylperoxypropylidene)butanedioic acid?
The canonical SMILES for 2-(1-tert-butylperoxypropylidene)butanedioic acid is CCC(OOC(C)(C)C)=C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1-tert-butylperoxypropylidene)butanedioic acid?
The InChIKey is XRRCSBVWKALGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-5-8(16-17-11(2,3)4)7(10(14)15)6-9(12)13/h5-6H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 2-(1-tert-butylperoxypropylidene)butanedioic acid?
2-(1-tert-butylperoxypropylidene)butanedioic acid has a molecular weight of 246.26 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butylperoxypropylidene)butanedioic acid is sourced from PubChem (CID 154166047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).