2-carboxyoxyethyl 4-methyl-3-(2-phenylpropan-2-ylperoxy)pent-2-enoate

C18H24O7 — CID 88652269

IUPAC2-carboxyoxyethyl 4-methyl-3-(2-phenylpropan-2-ylperoxy)pent-2-enoate
SMILESCC(C)C(=CC(=O)OCCOC(=O)O)OOC(C)(C)c1ccccc1
InChIInChI=1S/C18H24O7/c1-13(2)15(12-16(19)22-10-11-23-17(20)21)24-25-18(3,4)14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3,(H,20,21)
InChIKeyQRBXNVLQQREBNA-UHFFFAOYSA-N
MW352.38 g/mol
LogP3.65
Rot. Bonds9

About 2-carboxyoxyethyl 4-methyl-3-(2-phenylpropan-2-ylperoxy)pent-2-enoate

2-carboxyoxyethyl 4-methyl-3-(2-phenylpropan-2-ylperoxy)pent-2-enoate (PubChem CID 88652269) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is 2-carboxyoxyethyl 4-methyl-3-(2-phenylpropan-2-ylperoxy)pent-2-enoate.

Molecular Properties

Compound Name2-carboxyoxyethyl 4-methyl-3-(2-phenylpropan-2-ylperoxy)pent-2-enoate
PubChem CID88652269
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Name2-carboxyoxyethyl 4-methyl-3-(2-phenylpropan-2-ylperoxy)pent-2-enoate
SMILESCC(C)C(=CC(=O)OCCOC(=O)O)OOC(C)(C)c1ccccc1
InChIInChI=1S/C18H24O7/c1-13(2)15(12-16(19)22-10-11-23-17(20)21)24-25-18(3,4)14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3,(H,20,21)
InChIKeyQRBXNVLQQREBNA-UHFFFAOYSA-N
XLogP3.65
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate
CID 139692779
carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 175134122
butane;2-phenylpropan-2-yl benzenecarboperoxoate
CID 174772868
3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid
CID 54078867
2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174400461
(2-methyl-2-phenylpropyl) hydrogen carbonate
CID 150979314
2-phenylpropan-2-yl dodecaneperoxoate
CID 139990274
azane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 159050538
2-(2-phenylpropan-2-ylperoxy)ethanol
CID 13111058
2-phenylbutan-2-yl ethaneperoxoate
CID 167293135
2-anilinoethyl 2-methylpropanoate
CID 20975992
2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate
CID 175877677

Frequently Asked Questions

What is the IUPAC name of 2-carboxyoxyethyl 4-methyl-3-(2-phenylpropan-2-ylperoxy)pent-2-enoate?
The IUPAC name of 2-carboxyoxyethyl 4-methyl-3-(2-phenylpropan-2-ylperoxy)pent-2-enoate (CID 88652269) is 2-carboxyoxyethyl 4-methyl-3-(2-phenylpropan-2-ylperoxy)pent-2-enoate.
What is the SMILES notation for 2-carboxyoxyethyl 4-methyl-3-(2-phenylpropan-2-ylperoxy)pent-2-enoate?
The canonical SMILES for 2-carboxyoxyethyl 4-methyl-3-(2-phenylpropan-2-ylperoxy)pent-2-enoate is CC(C)C(=CC(=O)OCCOC(=O)O)OOC(C)(C)c1ccccc1.
What is the InChIKey of 2-carboxyoxyethyl 4-methyl-3-(2-phenylpropan-2-ylperoxy)pent-2-enoate?
The InChIKey is QRBXNVLQQREBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O7/c1-13(2)15(12-16(19)22-10-11-23-17(20)21)24-25-18(3,4)14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3,(H,20,21).
What are the key properties of 2-carboxyoxyethyl 4-methyl-3-(2-phenylpropan-2-ylperoxy)pent-2-enoate?
2-carboxyoxyethyl 4-methyl-3-(2-phenylpropan-2-ylperoxy)pent-2-enoate has a molecular weight of 352.38 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyoxyethyl 4-methyl-3-(2-phenylpropan-2-ylperoxy)pent-2-enoate is sourced from PubChem (CID 88652269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).