1-phenoxyethyl 3-(1-ethoxyethoxy)-2-methylidenebutaneperoxoate

C17H24O6 — CID 134561988

IUPAC1-phenoxyethyl 3-(1-ethoxyethoxy)-2-methylidenebutaneperoxoate
SMILESC=C(C(=O)OOC(C)Oc1ccccc1)C(C)OC(C)OCC
InChIInChI=1S/C17H24O6/c1-6-19-14(4)20-13(3)12(2)17(18)23-22-15(5)21-16-10-8-7-9-11-16/h7-11,13-15H,2,6H2,1,3-5H3
InChIKeyDZOCZLBZMHMLPV-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.23
Rot. Bonds10

About 1-phenoxyethyl 3-(1-ethoxyethoxy)-2-methylidenebutaneperoxoate

1-phenoxyethyl 3-(1-ethoxyethoxy)-2-methylidenebutaneperoxoate (PubChem CID 134561988) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-phenoxyethyl 3-(1-ethoxyethoxy)-2-methylidenebutaneperoxoate.

Molecular Properties

Compound Name1-phenoxyethyl 3-(1-ethoxyethoxy)-2-methylidenebutaneperoxoate
PubChem CID134561988
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name1-phenoxyethyl 3-(1-ethoxyethoxy)-2-methylidenebutaneperoxoate
SMILESC=C(C(=O)OOC(C)Oc1ccccc1)C(C)OC(C)OCC
InChIInChI=1S/C17H24O6/c1-6-19-14(4)20-13(3)12(2)17(18)23-22-15(5)21-16-10-8-7-9-11-16/h7-11,13-15H,2,6H2,1,3-5H3
InChIKeyDZOCZLBZMHMLPV-UHFFFAOYSA-N
XLogP3.23
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

2-(1-ethoxyethoxy)-1-phenylpropan-1-one
CID 13311945
1-ethoxyethyl prop-2-enoate;1-phenoxyethyl prop-2-enoate
CID 20550277
2-methylidene-3-phenoxybutanoic acid
CID 21464511
ethane;1-ethoxyethoxybenzene;phenol;propane
CID 162122955
ethyl 1-phenoxyethyl carbonate
CID 173360681
1-(1-phenoxyethylperoxy)ethoxybenzene
CID 175523991
1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate
CID 88732415
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
but-2-ene;1-ethoxyethyl 2-methylidenebutaneperoxoate
CID 174862955
4-ethoxy-2-methylidene-4-phenoxybutanoic acid
CID 66769514
1-[1-(1-ethoxyethoxy)ethoxy]ethyl benzoate
CID 175094889
benzene;ethane;1-ethoxyethoxybenzene;1-ethoxy-1-methoxyethane;1-methoxyethoxybenzene;phenol;propane
CID 163693929

Frequently Asked Questions

What is the IUPAC name of 1-phenoxyethyl 3-(1-ethoxyethoxy)-2-methylidenebutaneperoxoate?
The IUPAC name of 1-phenoxyethyl 3-(1-ethoxyethoxy)-2-methylidenebutaneperoxoate (CID 134561988) is 1-phenoxyethyl 3-(1-ethoxyethoxy)-2-methylidenebutaneperoxoate.
What is the SMILES notation for 1-phenoxyethyl 3-(1-ethoxyethoxy)-2-methylidenebutaneperoxoate?
The canonical SMILES for 1-phenoxyethyl 3-(1-ethoxyethoxy)-2-methylidenebutaneperoxoate is C=C(C(=O)OOC(C)Oc1ccccc1)C(C)OC(C)OCC.
What is the InChIKey of 1-phenoxyethyl 3-(1-ethoxyethoxy)-2-methylidenebutaneperoxoate?
The InChIKey is DZOCZLBZMHMLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-6-19-14(4)20-13(3)12(2)17(18)23-22-15(5)21-16-10-8-7-9-11-16/h7-11,13-15H,2,6H2,1,3-5H3.
What are the key properties of 1-phenoxyethyl 3-(1-ethoxyethoxy)-2-methylidenebutaneperoxoate?
1-phenoxyethyl 3-(1-ethoxyethoxy)-2-methylidenebutaneperoxoate has a molecular weight of 324.37 g/mol, XLogP of 3.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxyethyl 3-(1-ethoxyethoxy)-2-methylidenebutaneperoxoate is sourced from PubChem (CID 134561988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).