propan-2-yl 2-(1-propan-2-yloxyethylidene)pentaneperoxoate

C13H24O4 — CID 174407198

IUPACpropan-2-yl 2-(1-propan-2-yloxyethylidene)pentaneperoxoate
SMILESCCCC(C(=O)OOC(C)C)=C(C)OC(C)C
InChIInChI=1S/C13H24O4/c1-7-8-12(11(6)15-9(2)3)13(14)17-16-10(4)5/h9-10H,7-8H2,1-6H3
InChIKeyOFZLRANFWMJLMM-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.37
Rot. Bonds7

About propan-2-yl 2-(1-propan-2-yloxyethylidene)pentaneperoxoate

propan-2-yl 2-(1-propan-2-yloxyethylidene)pentaneperoxoate (PubChem CID 174407198) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is propan-2-yl 2-(1-propan-2-yloxyethylidene)pentaneperoxoate.

Molecular Properties

Compound Namepropan-2-yl 2-(1-propan-2-yloxyethylidene)pentaneperoxoate
PubChem CID174407198
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namepropan-2-yl 2-(1-propan-2-yloxyethylidene)pentaneperoxoate
SMILESCCCC(C(=O)OOC(C)C)=C(C)OC(C)C
InChIInChI=1S/C13H24O4/c1-7-8-12(11(6)15-9(2)3)13(14)17-16-10(4)5/h9-10H,7-8H2,1-6H3
InChIKeyOFZLRANFWMJLMM-UHFFFAOYSA-N
XLogP3.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
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'}

Analyze propan-2-yl 2-(1-propan-2-yloxyethylidene)pentaneperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-oxo-2-propan-2-ylperoxyacetic acid
CID 151938347
(Z)-3-ethyl-1,1,1-trifluoro-4-propan-2-yloxypent-3-en-2-one
CID 123845088
propane;propan-2-yl acetate
CID 23325886
dimethyl 2,3-dipropylbut-2-enedioate
CID 86118404
bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium
CID 158036087
4,6-dioxononan-5-yl acetate
CID 87584146
propan-2-yl 2-(propan-2-yloxymethylidene)-3-silylpentaneperoxoate
CID 174729639
bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+)
CID 173122638
propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate
CID 142729998
acetyl 3-acetyl-2-methylhex-2-eneperoxoate
CID 173070680
azane;methyl 2-propan-2-ylidenepentanoate
CID 174405729
bis(propan-2-yl 3-oxobutaneperoxoate);titanium
CID 87089765

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(1-propan-2-yloxyethylidene)pentaneperoxoate?
The IUPAC name of propan-2-yl 2-(1-propan-2-yloxyethylidene)pentaneperoxoate (CID 174407198) is propan-2-yl 2-(1-propan-2-yloxyethylidene)pentaneperoxoate.
What is the SMILES notation for propan-2-yl 2-(1-propan-2-yloxyethylidene)pentaneperoxoate?
The canonical SMILES for propan-2-yl 2-(1-propan-2-yloxyethylidene)pentaneperoxoate is CCCC(C(=O)OOC(C)C)=C(C)OC(C)C.
What is the InChIKey of propan-2-yl 2-(1-propan-2-yloxyethylidene)pentaneperoxoate?
The InChIKey is OFZLRANFWMJLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-7-8-12(11(6)15-9(2)3)13(14)17-16-10(4)5/h9-10H,7-8H2,1-6H3.
What are the key properties of propan-2-yl 2-(1-propan-2-yloxyethylidene)pentaneperoxoate?
propan-2-yl 2-(1-propan-2-yloxyethylidene)pentaneperoxoate has a molecular weight of 244.33 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(1-propan-2-yloxyethylidene)pentaneperoxoate is sourced from PubChem (CID 174407198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).