(5-formyl-2-methylperoxyphenyl) formate

C9H8O5 — CID 87488557

IUPAC(5-formyl-2-methylperoxyphenyl) formate
SMILESCOOc1ccc(C=O)cc1OC=O
InChIInChI=1S/C9H8O5/c1-12-14-8-3-2-7(5-10)4-9(8)13-6-11/h2-6H,1H3
InChIKeyQWRUYDRAKKIPLC-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.97
Rot. Bonds5

About (5-formyl-2-methylperoxyphenyl) formate

(5-formyl-2-methylperoxyphenyl) formate (PubChem CID 87488557) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is (5-formyl-2-methylperoxyphenyl) formate.

Molecular Properties

Compound Name(5-formyl-2-methylperoxyphenyl) formate
PubChem CID87488557
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name(5-formyl-2-methylperoxyphenyl) formate
SMILESCOOc1ccc(C=O)cc1OC=O
InChIInChI=1S/C9H8O5/c1-12-14-8-3-2-7(5-10)4-9(8)13-6-11/h2-6H,1H3
InChIKeyQWRUYDRAKKIPLC-UHFFFAOYSA-N
XLogP0.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-methylperoxybenzaldehyde
CID 131965744
[4-formyl-2-(4-formyl-2-methoxyphenoxy)-6-methoxyphenyl] formate
CID 162660867
(5-formyl-2-methoxyphenoxy)boronic acid
CID 139979594
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
3-methoxy-4-prop-1-enoxybenzaldehyde
CID 54295284
4-(4-formyl-2-methoxyphenoxy)phosphanyloxy-3-methoxybenzaldehyde
CID 58610952
3,4-bis(methoxymethoxy)benzaldehyde
CID 11746314
CID 167405011
CID 167405011
(4-formyl-2-methoxyphenyl) methanesulfonate
CID 3650004
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815

Frequently Asked Questions

What is the IUPAC name of (5-formyl-2-methylperoxyphenyl) formate?
The IUPAC name of (5-formyl-2-methylperoxyphenyl) formate (CID 87488557) is (5-formyl-2-methylperoxyphenyl) formate.
What is the SMILES notation for (5-formyl-2-methylperoxyphenyl) formate?
The canonical SMILES for (5-formyl-2-methylperoxyphenyl) formate is COOc1ccc(C=O)cc1OC=O.
What is the InChIKey of (5-formyl-2-methylperoxyphenyl) formate?
The InChIKey is QWRUYDRAKKIPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c1-12-14-8-3-2-7(5-10)4-9(8)13-6-11/h2-6H,1H3.
What are the key properties of (5-formyl-2-methylperoxyphenyl) formate?
(5-formyl-2-methylperoxyphenyl) formate has a molecular weight of 196.16 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyl-2-methylperoxyphenyl) formate is sourced from PubChem (CID 87488557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).