2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid

C19H20O6 — CID 88598506

IUPAC2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid
SMILESC=CC(=O)O.COOC(OC)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O4.C3H4O2/c1-18-16(20-19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;1-2-3(4)5/h3-12H,1-2H3;2H,1H2,(H,4,5)
InChIKeyIOLCSQNRCCIMDP-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.20
Rot. Bonds7

About 2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid

2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid (PubChem CID 88598506) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid.

Molecular Properties

Compound Name2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid
PubChem CID88598506
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid
SMILESC=CC(=O)O.COOC(OC)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O4.C3H4O2/c1-18-16(20-19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;1-2-3(4)5/h3-12H,1-2H3;2H,1H2,(H,4,5)
InChIKeyIOLCSQNRCCIMDP-UHFFFAOYSA-N
XLogP3.20
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,2-dimethoxy-1,2-diphenylethanone;molecular iodine
CID 161260552
1-[4-[4-(2,2-dimethoxy-2-phenylacetyl)benzoyl]phenyl]-2,2-dimethoxy-2-phenylethanone
CID 174419072
2,2-bis(2-methoxyethoxy)-1,2-diphenylethanone
CID 14762562
1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone
CID 15697899
CID 135045078
CID 135045078
2,2-bis(2-hydroxy-3-prop-2-enoxypropoxy)-1,2-diphenylethanone
CID 15156922
1-phenylethanone;prop-2-enoic acid
CID 67861534
2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone
CID 21312878
2-(aminomethoxy)-2-methoxy-1-(4-methoxyphenyl)-2-phenylethanone
CID 139805914
benzoic acid;formic acid;prop-2-enoic acid
CID 141485306
2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone
CID 159035325
2,2-di(butan-2-yloxy)-1,2-diphenylethanone
CID 19035365

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid?
The IUPAC name of 2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid (CID 88598506) is 2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid.
What is the SMILES notation for 2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid?
The canonical SMILES for 2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid is C=CC(=O)O.COOC(OC)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid?
The InChIKey is IOLCSQNRCCIMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4.C3H4O2/c1-18-16(20-19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;1-2-3(4)5/h3-12H,1-2H3;2H,1H2,(H,4,5).
What are the key properties of 2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid?
2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid has a molecular weight of 344.36 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid is sourced from PubChem (CID 88598506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).