1-[1-[1-[1-[2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoyloxy]ethoxy]ethoxycarbonyloxy]ethoxy]ethyl 2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoate

C35H46O13 — CID 140999222

IUPAC1-[1-[1-[1-[2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoyloxy]ethoxy]ethoxycarbonyloxy]ethoxy]ethyl 2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoate
SMILESC=C(COOC(C)(C)c1ccccc1)C(=O)OC(C)OC(C)OC(=O)OC(C)OC(C)OC(=O)C(=C)COOC(C)(C)c1ccccc1
InChIInChI=1S/C35H46O13/c1-23(21-39-47-34(7,8)29-17-13-11-14-18-29)31(36)43-25(3)41-27(5)45-33(38)46-28(6)42-26(4)44-32(37)24(2)22-40-48-35(9,10)30-19-15-12-16-20-30/h11-20,25-28H,1-2,21-22H2,3-10H3
InChIKeyLZUOOSNKCUZGKB-UHFFFAOYSA-N
MW674.74 g/mol
LogP6.52
Rot. Bonds20

About 1-[1-[1-[1-[2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoyloxy]ethoxy]ethoxycarbonyloxy]ethoxy]ethyl 2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoate

1-[1-[1-[1-[2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoyloxy]ethoxy]ethoxycarbonyloxy]ethoxy]ethyl 2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoate (PubChem CID 140999222) has the molecular formula C35H46O13 and a molecular weight of 674.74 g/mol. Its IUPAC name is 1-[1-[1-[1-[2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoyloxy]ethoxy]ethoxycarbonyloxy]ethoxy]ethyl 2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name1-[1-[1-[1-[2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoyloxy]ethoxy]ethoxycarbonyloxy]ethoxy]ethyl 2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoate
PubChem CID140999222
Molecular FormulaC35H46O13
Molecular Weight674.74 g/mol
Exact Mass674.29
IUPAC Name1-[1-[1-[1-[2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoyloxy]ethoxy]ethoxycarbonyloxy]ethoxy]ethyl 2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoate
SMILESC=C(COOC(C)(C)c1ccccc1)C(=O)OC(C)OC(C)OC(=O)OC(C)OC(C)OC(=O)C(=C)COOC(C)(C)c1ccccc1
InChIInChI=1S/C35H46O13/c1-23(21-39-47-34(7,8)29-17-13-11-14-18-29)31(36)43-25(3)41-27(5)45-33(38)46-28(6)42-26(4)44-32(37)24(2)22-40-48-35(9,10)30-19-15-12-16-20-30/h11-20,25-28H,1-2,21-22H2,3-10H3
InChIKeyLZUOOSNKCUZGKB-UHFFFAOYSA-N
XLogP6.52
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.74
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1-[1-[1-[1-[2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoyloxy]ethoxy]ethoxycarbonyloxy]ethoxy]ethyl 2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoate with MolForge

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Related Compounds

propan-2-yl 2,2-dimethyl-3-trityloxypropanoate
CID 135147480
1-prop-2-enoxyethyl 2-benzylprop-2-enoate
CID 170169026
1-phenoxyethyl 2-(2-methylprop-2-enoxymethyl)prop-2-enoate
CID 176718300
2-ethylperoxypropan-2-ylbenzene
CID 14923166
2-(2-phenylpropan-2-ylperoxy)ethanol
CID 13111058
dipropan-2-yl 2-ethyl-2-phenylpropanedioate
CID 118088427
zinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 175350674
2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174400461
2-(2,3-dimethylbutan-2-ylperoxy)propan-2-ylbenzene
CID 71441209
carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 175134122
1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate
CID 88658895
tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxypropyl]-methylazanium chloride
CID 44658576

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[1-[2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoyloxy]ethoxy]ethoxycarbonyloxy]ethoxy]ethyl 2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoate?
The IUPAC name of 1-[1-[1-[1-[2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoyloxy]ethoxy]ethoxycarbonyloxy]ethoxy]ethyl 2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoate (CID 140999222) is 1-[1-[1-[1-[2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoyloxy]ethoxy]ethoxycarbonyloxy]ethoxy]ethyl 2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoate.
What is the SMILES notation for 1-[1-[1-[1-[2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoyloxy]ethoxy]ethoxycarbonyloxy]ethoxy]ethyl 2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoate?
The canonical SMILES for 1-[1-[1-[1-[2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoyloxy]ethoxy]ethoxycarbonyloxy]ethoxy]ethyl 2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoate is C=C(COOC(C)(C)c1ccccc1)C(=O)OC(C)OC(C)OC(=O)OC(C)OC(C)OC(=O)C(=C)COOC(C)(C)c1ccccc1.
What is the InChIKey of 1-[1-[1-[1-[2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoyloxy]ethoxy]ethoxycarbonyloxy]ethoxy]ethyl 2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoate?
The InChIKey is LZUOOSNKCUZGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O13/c1-23(21-39-47-34(7,8)29-17-13-11-14-18-29)31(36)43-25(3)41-27(5)45-33(38)46-28(6)42-26(4)44-32(37)24(2)22-40-48-35(9,10)30-19-15-12-16-20-30/h11-20,25-28H,1-2,21-22H2,3-10H3.
What are the key properties of 1-[1-[1-[1-[2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoyloxy]ethoxy]ethoxycarbonyloxy]ethoxy]ethyl 2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoate?
1-[1-[1-[1-[2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoyloxy]ethoxy]ethoxycarbonyloxy]ethoxy]ethyl 2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoate has a molecular weight of 674.74 g/mol, XLogP of 6.52, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[1-[2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoyloxy]ethoxy]ethoxycarbonyloxy]ethoxy]ethyl 2-(2-phenylpropan-2-ylperoxymethyl)prop-2-enoate is sourced from PubChem (CID 140999222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).