(3-methoxyphenyl) propaneperoxoate

C10H12O4 — CID 174743709

IUPAC(3-methoxyphenyl) propaneperoxoate
SMILESCCC(=O)OOc1cccc(OC)c1
InChIInChI=1S/C10H12O4/c1-3-10(11)14-13-9-6-4-5-8(7-9)12-2/h4-7H,3H2,1-2H3
InChIKeyYYANPBIFLJDKCI-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.94
Rot. Bonds4

About (3-methoxyphenyl) propaneperoxoate

(3-methoxyphenyl) propaneperoxoate (PubChem CID 174743709) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (3-methoxyphenyl) propaneperoxoate.

Molecular Properties

Compound Name(3-methoxyphenyl) propaneperoxoate
PubChem CID174743709
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(3-methoxyphenyl) propaneperoxoate
SMILESCCC(=O)OOc1cccc(OC)c1
InChIInChI=1S/C10H12O4/c1-3-10(11)14-13-9-6-4-5-8(7-9)12-2/h4-7H,3H2,1-2H3
InChIKeyYYANPBIFLJDKCI-UHFFFAOYSA-N
XLogP1.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl) 3-aminopropanoate
CID 94254189
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
(2R)-2-(3-methoxyphenoxy)butanoate
CID 7022552
tris(1,3-dimethoxybenzene);phosphane
CID 160853878
azane;1,3-dimethoxybenzene
CID 70210283
CID 172849383
CID 172849383
2-(3-methoxyphenoxy)-N,N-dimethylbutanamide
CID 46778420
(2R)-N,N-diethyl-2-(3-methoxyphenoxy)butanamide
CID 99950238
1,3-dimethoxybenzene;1,4-dimethoxybenzene
CID 91359455
calcium;1,3-dimethoxybenzene;hydride
CID 174808068
carbanide;1,3-dimethoxybenzene;rubidium(1+)
CID 160752391
(3-methoxyphenyl) but-3-enoate
CID 70109431

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl) propaneperoxoate?
The IUPAC name of (3-methoxyphenyl) propaneperoxoate (CID 174743709) is (3-methoxyphenyl) propaneperoxoate.
What is the SMILES notation for (3-methoxyphenyl) propaneperoxoate?
The canonical SMILES for (3-methoxyphenyl) propaneperoxoate is CCC(=O)OOc1cccc(OC)c1.
What is the InChIKey of (3-methoxyphenyl) propaneperoxoate?
The InChIKey is YYANPBIFLJDKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-10(11)14-13-9-6-4-5-8(7-9)12-2/h4-7H,3H2,1-2H3.
What are the key properties of (3-methoxyphenyl) propaneperoxoate?
(3-methoxyphenyl) propaneperoxoate has a molecular weight of 196.20 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) propaneperoxoate is sourced from PubChem (CID 174743709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).