2-methylperoxyethylbenzene;propanal

C12H18O3 — CID 91084545

IUPAC2-methylperoxyethylbenzene;propanal
SMILESCCC=O.COOCCc1ccccc1
InChIInChI=1S/C9H12O2.C3H6O/c1-10-11-8-7-9-5-3-2-4-6-9;1-2-3-4/h2-6H,7-8H2,1H3;3H,2H2,1H3
InChIKeySRDUMPLBCZHPIR-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.40
Rot. Bonds5

About 2-methylperoxyethylbenzene;propanal

2-methylperoxyethylbenzene;propanal (PubChem CID 91084545) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-methylperoxyethylbenzene;propanal.

Molecular Properties

Compound Name2-methylperoxyethylbenzene;propanal
PubChem CID91084545
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-methylperoxyethylbenzene;propanal
SMILESCCC=O.COOCCc1ccccc1
InChIInChI=1S/C9H12O2.C3H6O/c1-10-11-8-7-9-5-3-2-4-6-9;1-2-3-4/h2-6H,7-8H2,1H3;3H,2H2,1H3
InChIKeySRDUMPLBCZHPIR-UHFFFAOYSA-N
XLogP2.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-methoxyethylbenzene
CID 19089
methanamine;2-(2-phenylethoxy)acetaldehyde
CID 156720060
ethyl 3-phenylpropanoate;propanal
CID 90891703
2-(2-methoxyethoxy)ethylbenzene
CID 21135488
1,2-dimethoxybenzene;propanal
CID 174258099
trimethyl(2-phenylethylperoxy)silane
CID 57150675
(E)-N-(2-phenylethoxy)propan-1-imine
CID 88538979
2-methoxyethylbenzene;phenylmethanone
CID 54375098
iodobenzene;propanal
CID 174371792
1-phenylpentan-3-yl formate
CID 58248129
methanamine;naphthalene;3-phenylpropanal;propane
CID 144589315
[4-(2-methylperoxyethyl)phenyl]boronic acid
CID 140869008

Frequently Asked Questions

What is the IUPAC name of 2-methylperoxyethylbenzene;propanal?
The IUPAC name of 2-methylperoxyethylbenzene;propanal (CID 91084545) is 2-methylperoxyethylbenzene;propanal.
What is the SMILES notation for 2-methylperoxyethylbenzene;propanal?
The canonical SMILES for 2-methylperoxyethylbenzene;propanal is CCC=O.COOCCc1ccccc1.
What is the InChIKey of 2-methylperoxyethylbenzene;propanal?
The InChIKey is SRDUMPLBCZHPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.C3H6O/c1-10-11-8-7-9-5-3-2-4-6-9;1-2-3-4/h2-6H,7-8H2,1H3;3H,2H2,1H3.
What are the key properties of 2-methylperoxyethylbenzene;propanal?
2-methylperoxyethylbenzene;propanal has a molecular weight of 210.27 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylperoxyethylbenzene;propanal is sourced from PubChem (CID 91084545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).