1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate

C17H26O4 — CID 88658895

IUPAC1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate
SMILESCCCCCC(=O)OC(C)OOC(C)(C)c1ccccc1
InChIInChI=1S/C17H26O4/c1-5-6-8-13-16(18)19-14(2)20-21-17(3,4)15-11-9-7-10-12-15/h7,9-12,14H,5-6,8,13H2,1-4H3
InChIKeyUSRRXHVMVZOJLG-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.34
Rot. Bonds9

About 1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate

1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate (PubChem CID 88658895) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate.

Molecular Properties

Compound Name1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate
PubChem CID88658895
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate
SMILESCCCCCC(=O)OC(C)OOC(C)(C)c1ccccc1
InChIInChI=1S/C17H26O4/c1-5-6-8-13-16(18)19-14(2)20-21-17(3,4)15-11-9-7-10-12-15/h7,9-12,14H,5-6,8,13H2,1-4H3
InChIKeyUSRRXHVMVZOJLG-UHFFFAOYSA-N
XLogP4.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-phenylpropan-2-yl dodecaneperoxoate
CID 139990274
1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174387799
(7R)-7-(2-phenylpropan-2-ylperoxy)decan-5-one
CID 135054296
trityl hexadecanoate
CID 142645574
benzhydryl hexacosanoate
CID 23119643
[(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate
CID 98093239
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395
(3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate
CID 10871234
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
[(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate
CID 10819187
1-methoxyethyl hexadecanoate
CID 20514386

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate?
The IUPAC name of 1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate (CID 88658895) is 1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate.
What is the SMILES notation for 1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate?
The canonical SMILES for 1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate is CCCCCC(=O)OC(C)OOC(C)(C)c1ccccc1.
What is the InChIKey of 1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate?
The InChIKey is USRRXHVMVZOJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-6-8-13-16(18)19-14(2)20-21-17(3,4)15-11-9-7-10-12-15/h7,9-12,14H,5-6,8,13H2,1-4H3.
What are the key properties of 1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate?
1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate has a molecular weight of 294.39 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate is sourced from PubChem (CID 88658895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).