benzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate

C28H34O10 — CID 18939208

IUPACbenzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate
SMILESCC(C)(CCCCC(C)(C)OOC(=O)C(=O)OCc1ccccc1)OOC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C28H34O10/c1-27(2,37-35-25(31)23(29)33-19-21-13-7-5-8-14-21)17-11-12-18-28(3,4)38-36-26(32)24(30)34-20-22-15-9-6-10-16-22/h5-10,13-16H,11-12,17-20H2,1-4H3
InChIKeyOWUDOFMYMKJAGY-UHFFFAOYSA-N
MW530.57 g/mol
LogP4.54
Rot. Bonds13

About benzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate

benzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate (PubChem CID 18939208) has the molecular formula C28H34O10 and a molecular weight of 530.57 g/mol. Its IUPAC name is benzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate.

Molecular Properties

Compound Namebenzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate
PubChem CID18939208
Molecular FormulaC28H34O10
Molecular Weight530.57 g/mol
Exact Mass530.22
IUPAC Namebenzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate
SMILESCC(C)(CCCCC(C)(C)OOC(=O)C(=O)OCc1ccccc1)OOC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C28H34O10/c1-27(2,37-35-25(31)23(29)33-19-21-13-7-5-8-14-21)17-11-12-18-28(3,4)38-36-26(32)24(30)34-20-22-15-9-6-10-16-22/h5-10,13-16H,11-12,17-20H2,1-4H3
InChIKeyOWUDOFMYMKJAGY-UHFFFAOYSA-N
XLogP4.54
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate with MolForge

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Related Compounds

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CID 134392729
benzyl 8,8-difluoro-2-oxononanoate
CID 134392727
2-oxo-2-phenylmethoxyethaneperoxoic acid
CID 88728266
benzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate
CID 156544549
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
CID 68795649
dibenzyl 2-(10-iododecyl)-2-methylpropanedioate
CID 10962778
dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101114631
benzyl 2-chloro-2-oxoacetate
CID 11019858
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate?
The IUPAC name of benzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate (CID 18939208) is benzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate.
What is the SMILES notation for benzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate?
The canonical SMILES for benzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate is CC(C)(CCCCC(C)(C)OOC(=O)C(=O)OCc1ccccc1)OOC(=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate?
The InChIKey is OWUDOFMYMKJAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O10/c1-27(2,37-35-25(31)23(29)33-19-21-13-7-5-8-14-21)17-11-12-18-28(3,4)38-36-26(32)24(30)34-20-22-15-9-6-10-16-22/h5-10,13-16H,11-12,17-20H2,1-4H3.
What are the key properties of benzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate?
benzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate has a molecular weight of 530.57 g/mol, XLogP of 4.54, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate is sourced from PubChem (CID 18939208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).