(2E)-4-tert-butylperoxy-2-ethylidene-4-methylpentanoic acid

C12H22O4 — CID 23176863

IUPAC(2E)-4-tert-butylperoxy-2-ethylidene-4-methylpentanoic acid
SMILESC/C=C(\CC(C)(C)OOC(C)(C)C)C(=O)O
InChIInChI=1S/C12H22O4/c1-7-9(10(13)14)8-12(5,6)16-15-11(2,3)4/h7H,8H2,1-6H3,(H,13,14)/b9-7+
InChIKeyLWTOWPUHVUWZIH-VQHVLOKHSA-N
MW230.30 g/mol
LogP2.93
Rot. Bonds5

About (2E)-4-tert-butylperoxy-2-ethylidene-4-methylpentanoic acid

(2E)-4-tert-butylperoxy-2-ethylidene-4-methylpentanoic acid (PubChem CID 23176863) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (2E)-4-tert-butylperoxy-2-ethylidene-4-methylpentanoic acid.

Molecular Properties

Compound Name(2E)-4-tert-butylperoxy-2-ethylidene-4-methylpentanoic acid
PubChem CID23176863
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(2E)-4-tert-butylperoxy-2-ethylidene-4-methylpentanoic acid
SMILESC/C=C(\CC(C)(C)OOC(C)(C)C)C(=O)O
InChIInChI=1S/C12H22O4/c1-7-9(10(13)14)8-12(5,6)16-15-11(2,3)4/h7H,8H2,1-6H3,(H,13,14)/b9-7+
InChIKeyLWTOWPUHVUWZIH-VQHVLOKHSA-N
XLogP2.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

but-2-enoic acid;2-tert-butylperoxy-2-methylpropane
CID 162086796
2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid
CID 87386052
2,7-bis(tert-butylperoxy)-2,7-dimethyloctane
CID 19866769
2-tert-butylperoxy-2-methylpropan-1-ol
CID 14069529
(2E)-2-ethylidene-6,6-dimethylheptanoic acid
CID 163403748
(E)-2-ethylbut-2-enoic acid;hydrate
CID 162318068
2-(fluoromethyl)but-2-enoic acid
CID 57012215
2-tert-butylperoxy-2-methylpropane;decanoic acid
CID 159975474
(Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid
CID 150717548
(5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate
CID 102394219
(2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid
CID 19790034
ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate
CID 10013558

Frequently Asked Questions

What is the IUPAC name of (2E)-4-tert-butylperoxy-2-ethylidene-4-methylpentanoic acid?
The IUPAC name of (2E)-4-tert-butylperoxy-2-ethylidene-4-methylpentanoic acid (CID 23176863) is (2E)-4-tert-butylperoxy-2-ethylidene-4-methylpentanoic acid.
What is the SMILES notation for (2E)-4-tert-butylperoxy-2-ethylidene-4-methylpentanoic acid?
The canonical SMILES for (2E)-4-tert-butylperoxy-2-ethylidene-4-methylpentanoic acid is C/C=C(\CC(C)(C)OOC(C)(C)C)C(=O)O.
What is the InChIKey of (2E)-4-tert-butylperoxy-2-ethylidene-4-methylpentanoic acid?
The InChIKey is LWTOWPUHVUWZIH-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H22O4/c1-7-9(10(13)14)8-12(5,6)16-15-11(2,3)4/h7H,8H2,1-6H3,(H,13,14)/b9-7+.
What are the key properties of (2E)-4-tert-butylperoxy-2-ethylidene-4-methylpentanoic acid?
(2E)-4-tert-butylperoxy-2-ethylidene-4-methylpentanoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-tert-butylperoxy-2-ethylidene-4-methylpentanoic acid is sourced from PubChem (CID 23176863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).