(2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate

C14H28O4 — CID 139926955

IUPAC(2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate
SMILESCCCCC(CC)C(=O)OOC(C)(O)CC(C)C
InChIInChI=1S/C14H28O4/c1-6-8-9-12(7-2)13(15)17-18-14(5,16)10-11(3)4/h11-12,16H,6-10H2,1-5H3
InChIKeyACOFTHQZMUARGN-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.43
Rot. Bonds9

About (2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate

(2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate (PubChem CID 139926955) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is (2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate.

Molecular Properties

Compound Name(2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate
PubChem CID139926955
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Name(2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate
SMILESCCCCC(CC)C(=O)OOC(C)(O)CC(C)C
InChIInChI=1S/C14H28O4/c1-6-8-9-12(7-2)13(15)17-18-14(5,16)10-11(3)4/h11-12,16H,6-10H2,1-5H3
InChIKeyACOFTHQZMUARGN-UHFFFAOYSA-N
XLogP3.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate
CID 54132789
[2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate
CID 11143682
N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate
CID 23173050
5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate
CID 57193708
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate
CID 54330811
alumane;2-methylpropyl 2-ethylhexanoate
CID 174410098
butyl (2S)-2-ethylhexaneperoxoate
CID 94864454
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
2-cyclohexylpropan-2-yl 2-ethylhexaneperoxoate
CID 71344963
[5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate
CID 139749095
2,2-dimethylpropyl 2-ethylhexanoate
CID 22213615

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate?
The IUPAC name of (2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate (CID 139926955) is (2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate.
What is the SMILES notation for (2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate?
The canonical SMILES for (2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate is CCCCC(CC)C(=O)OOC(C)(O)CC(C)C.
What is the InChIKey of (2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate?
The InChIKey is ACOFTHQZMUARGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4/c1-6-8-9-12(7-2)13(15)17-18-14(5,16)10-11(3)4/h11-12,16H,6-10H2,1-5H3.
What are the key properties of (2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate?
(2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate has a molecular weight of 260.37 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate is sourced from PubChem (CID 139926955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).