ethyl 2-(3-methoxy-4-propan-2-ylphenyl)ethaneperoxoate

C14H20O4 — CID 58785168

IUPACethyl 2-(3-methoxy-4-propan-2-ylphenyl)ethaneperoxoate
SMILESCCOOC(=O)Cc1ccc(C(C)C)c(OC)c1
InChIInChI=1S/C14H20O4/c1-5-17-18-14(15)9-11-6-7-12(10(2)3)13(8-11)16-4/h6-8,10H,5,9H2,1-4H3
InChIKeyFTUSXRCDCCLORO-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.86
Rot. Bonds6

About ethyl 2-(3-methoxy-4-propan-2-ylphenyl)ethaneperoxoate

ethyl 2-(3-methoxy-4-propan-2-ylphenyl)ethaneperoxoate (PubChem CID 58785168) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 2-(3-methoxy-4-propan-2-ylphenyl)ethaneperoxoate.

Molecular Properties

Compound Nameethyl 2-(3-methoxy-4-propan-2-ylphenyl)ethaneperoxoate
PubChem CID58785168
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 2-(3-methoxy-4-propan-2-ylphenyl)ethaneperoxoate
SMILESCCOOC(=O)Cc1ccc(C(C)C)c(OC)c1
InChIInChI=1S/C14H20O4/c1-5-17-18-14(15)9-11-6-7-12(10(2)3)13(8-11)16-4/h6-8,10H,5,9H2,1-4H3
InChIKeyFTUSXRCDCCLORO-UHFFFAOYSA-N
XLogP2.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.86
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

1-(3-methoxy-4-propan-2-ylphenyl)butan-2-one
CID 10513136
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone
CID 159552908
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-one
CID 61055069
propan-2-yl 2-(3-methoxy-4-methylphenyl)acetate
CID 112723040
ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
CID 91881387
4-ethoxy-2-methoxy-1-propan-2-ylbenzene
CID 176811601
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7959307
3-methoxy-4-propan-2-ylbenzoic acid
CID 20750185
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766727
1-(3-methoxy-4-propan-2-ylphenyl)-2-methylpropan-2-amine
CID 117317079
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxy-4-propan-2-ylphenyl)ethaneperoxoate?
The IUPAC name of ethyl 2-(3-methoxy-4-propan-2-ylphenyl)ethaneperoxoate (CID 58785168) is ethyl 2-(3-methoxy-4-propan-2-ylphenyl)ethaneperoxoate.
What is the SMILES notation for ethyl 2-(3-methoxy-4-propan-2-ylphenyl)ethaneperoxoate?
The canonical SMILES for ethyl 2-(3-methoxy-4-propan-2-ylphenyl)ethaneperoxoate is CCOOC(=O)Cc1ccc(C(C)C)c(OC)c1.
What is the InChIKey of ethyl 2-(3-methoxy-4-propan-2-ylphenyl)ethaneperoxoate?
The InChIKey is FTUSXRCDCCLORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-17-18-14(15)9-11-6-7-12(10(2)3)13(8-11)16-4/h6-8,10H,5,9H2,1-4H3.
What are the key properties of ethyl 2-(3-methoxy-4-propan-2-ylphenyl)ethaneperoxoate?
ethyl 2-(3-methoxy-4-propan-2-ylphenyl)ethaneperoxoate has a molecular weight of 252.31 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxy-4-propan-2-ylphenyl)ethaneperoxoate is sourced from PubChem (CID 58785168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).