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

C15H27ClO5 — CID 54132789

IUPAC(4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate
SMILESCCCCC(CC)C(=O)OOC(C)(C)CC(C)OC(=O)Cl
InChIInChI=1S/C15H27ClO5/c1-6-8-9-12(7-2)13(17)20-21-15(4,5)10-11(3)19-14(16)18/h11-12H,6-10H2,1-5H3
InChIKeyNVNNCTXXGIJAEI-UHFFFAOYSA-N
MW322.83 g/mol
LogP4.61
Rot. Bonds10

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

(4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate (PubChem CID 54132789) has the molecular formula C15H27ClO5 and a molecular weight of 322.83 g/mol. Its IUPAC name is (4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate.

Molecular Properties

Compound Name(4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate
PubChem CID54132789
Molecular FormulaC15H27ClO5
Molecular Weight322.83 g/mol
Exact Mass322.15
IUPAC Name(4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate
SMILESCCCCC(CC)C(=O)OOC(C)(C)CC(C)OC(=O)Cl
InChIInChI=1S/C15H27ClO5/c1-6-8-9-12(7-2)13(17)20-21-15(4,5)10-11(3)19-14(16)18/h11-12H,6-10H2,1-5H3
InChIKeyNVNNCTXXGIJAEI-UHFFFAOYSA-N
XLogP4.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate
CID 23173050
(2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate
CID 139926955
[(2R)-hexan-2-yl] carbonochloridate
CID 124629804
5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate
CID 57193708
[2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate
CID 11143682
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
butyl (2S)-2-ethylhexaneperoxoate
CID 94864454
2,3-bis(2-ethylhexanoyloxy)butanedioic acid
CID 19746940
2-cyclohexylpropan-2-yl 2-ethylhexaneperoxoate
CID 71344963
pentan-3-yl 2-ethylhexanoate
CID 22213614
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-ethylhexanoate
CID 125478870
1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate
CID 171426062

Frequently Asked Questions

What is the IUPAC name of (4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate?
The IUPAC name of (4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate (CID 54132789) is (4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate.
What is the SMILES notation for (4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate?
The canonical SMILES for (4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate is CCCCC(CC)C(=O)OOC(C)(C)CC(C)OC(=O)Cl.
What is the InChIKey of (4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate?
The InChIKey is NVNNCTXXGIJAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClO5/c1-6-8-9-12(7-2)13(17)20-21-15(4,5)10-11(3)19-14(16)18/h11-12H,6-10H2,1-5H3.
What are the key properties of (4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate?
(4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate has a molecular weight of 322.83 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate is sourced from PubChem (CID 54132789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).