(4-tert-butylperoxy-2-hydroxy-4-methylpentyl) 2-methylprop-2-enoate

C14H26O5 — CID 54495380

IUPAC(4-tert-butylperoxy-2-hydroxy-4-methylpentyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CC(C)(C)OOC(C)(C)C
InChIInChI=1S/C14H26O5/c1-10(2)12(16)17-9-11(15)8-14(6,7)19-18-13(3,4)5/h11,15H,1,8-9H2,2-7H3
InChIKeyYSFMAQBZAASYIG-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.38
Rot. Bonds7

About (4-tert-butylperoxy-2-hydroxy-4-methylpentyl) 2-methylprop-2-enoate

(4-tert-butylperoxy-2-hydroxy-4-methylpentyl) 2-methylprop-2-enoate (PubChem CID 54495380) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is (4-tert-butylperoxy-2-hydroxy-4-methylpentyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-tert-butylperoxy-2-hydroxy-4-methylpentyl) 2-methylprop-2-enoate
PubChem CID54495380
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name(4-tert-butylperoxy-2-hydroxy-4-methylpentyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CC(C)(C)OOC(C)(C)C
InChIInChI=1S/C14H26O5/c1-10(2)12(16)17-9-11(15)8-14(6,7)19-18-13(3,4)5/h11,15H,1,8-9H2,2-7H3
InChIKeyYSFMAQBZAASYIG-UHFFFAOYSA-N
XLogP2.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylperoxy-2-hydroxy-4-methylpentyl) 2-methylprop-2-enoate?
The IUPAC name of (4-tert-butylperoxy-2-hydroxy-4-methylpentyl) 2-methylprop-2-enoate (CID 54495380) is (4-tert-butylperoxy-2-hydroxy-4-methylpentyl) 2-methylprop-2-enoate.
What is the SMILES notation for (4-tert-butylperoxy-2-hydroxy-4-methylpentyl) 2-methylprop-2-enoate?
The canonical SMILES for (4-tert-butylperoxy-2-hydroxy-4-methylpentyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)CC(C)(C)OOC(C)(C)C.
What is the InChIKey of (4-tert-butylperoxy-2-hydroxy-4-methylpentyl) 2-methylprop-2-enoate?
The InChIKey is YSFMAQBZAASYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-10(2)12(16)17-9-11(15)8-14(6,7)19-18-13(3,4)5/h11,15H,1,8-9H2,2-7H3.
What are the key properties of (4-tert-butylperoxy-2-hydroxy-4-methylpentyl) 2-methylprop-2-enoate?
(4-tert-butylperoxy-2-hydroxy-4-methylpentyl) 2-methylprop-2-enoate has a molecular weight of 274.36 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylperoxy-2-hydroxy-4-methylpentyl) 2-methylprop-2-enoate is sourced from PubChem (CID 54495380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).