4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid

C20H36O6 — CID 54273255

IUPAC4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid
SMILESCC(C)(C)OOCCCCCCCCCCCCOC(=O)C=CC(=O)O
InChIInChI=1S/C20H36O6/c1-20(2,3)26-25-17-13-11-9-7-5-4-6-8-10-12-16-24-19(23)15-14-18(21)22/h14-15H,4-13,16-17H2,1-3H3,(H,21,22)
InChIKeyRLQICVSUKLYOKA-UHFFFAOYSA-N
MW372.50 g/mol
LogP4.82
Rot. Bonds16

About 4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid

4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid (PubChem CID 54273255) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is 4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid
PubChem CID54273255
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid
SMILESCC(C)(C)OOCCCCCCCCCCCCOC(=O)C=CC(=O)O
InChIInChI=1S/C20H36O6/c1-20(2,3)26-25-17-13-11-9-7-5-4-6-8-10-12-16-24-19(23)15-14-18(21)22/h14-15H,4-13,16-17H2,1-3H3,(H,21,22)
InChIKeyRLQICVSUKLYOKA-UHFFFAOYSA-N
XLogP4.82
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 54.82
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

(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
(Z)-4-(10-hydroxydecoxy)-4-oxobut-2-enoic acid
CID 175609244
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709
sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
CID 173139004
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578

Frequently Asked Questions

What is the IUPAC name of 4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid (CID 54273255) is 4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid is CC(C)(C)OOCCCCCCCCCCCCOC(=O)C=CC(=O)O.
What is the InChIKey of 4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid?
The InChIKey is RLQICVSUKLYOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O6/c1-20(2,3)26-25-17-13-11-9-7-5-4-6-8-10-12-16-24-19(23)15-14-18(21)22/h14-15H,4-13,16-17H2,1-3H3,(H,21,22).
What are the key properties of 4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid?
4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid has a molecular weight of 372.50 g/mol, XLogP of 4.82, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54273255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).