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

C13H18O3 — CID 91196690

IUPAC(2-ethyl-4-propan-2-ylphenyl) ethaneperoxoate
SMILESCCc1cc(C(C)C)ccc1OOC(C)=O
InChIInChI=1S/C13H18O3/c1-5-11-8-12(9(2)3)6-7-13(11)16-15-10(4)14/h6-9H,5H2,1-4H3
InChIKeyGVKRIOZFFRBFNW-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.23
Rot. Bonds4

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

(2-ethyl-4-propan-2-ylphenyl) ethaneperoxoate (PubChem CID 91196690) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2-ethyl-4-propan-2-ylphenyl) ethaneperoxoate.

Molecular Properties

Compound Name(2-ethyl-4-propan-2-ylphenyl) ethaneperoxoate
PubChem CID91196690
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2-ethyl-4-propan-2-ylphenyl) ethaneperoxoate
SMILESCCc1cc(C(C)C)ccc1OOC(C)=O
InChIInChI=1S/C13H18O3/c1-5-11-8-12(9(2)3)6-7-13(11)16-15-10(4)14/h6-9H,5H2,1-4H3
InChIKeyGVKRIOZFFRBFNW-UHFFFAOYSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-ethyl-5-propan-2-ylphenol
CID 45096246
2-(5-propan-2-yl-2-propoxyphenyl)acetic acid
CID 82054018
1-(3-ethyl-4-methoxyphenyl)ethanol
CID 83529963
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 110780628
[2-ethyl-4-[1-(methylcarbamoyloxy)ethyl]phenyl] acetate
CID 90719762
2-(3-methylbut-2-enyl)-4-propan-2-ylphenol;[2-(3-methylbut-2-enyl)-4-propan-2-ylphenyl] acetate
CID 157468415
4-(difluoromethyl)-2-ethyl-1-methoxybenzene
CID 176934725
ethane;1-ethyl-2-methoxy-4-propan-2-ylbenzene
CID 166091157
(2-chloro-3-ethylphenyl) ethaneperoxoate
CID 142665934
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one
CID 115235635
2-[2-(carboxymethoxy)-4-propan-2-ylphenoxy]acetic acid
CID 20697686
2-(2-ethyl-5-propan-2-ylphenyl)propanoic acid
CID 117314723

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-propan-2-ylphenyl) ethaneperoxoate?
The IUPAC name of (2-ethyl-4-propan-2-ylphenyl) ethaneperoxoate (CID 91196690) is (2-ethyl-4-propan-2-ylphenyl) ethaneperoxoate.
What is the SMILES notation for (2-ethyl-4-propan-2-ylphenyl) ethaneperoxoate?
The canonical SMILES for (2-ethyl-4-propan-2-ylphenyl) ethaneperoxoate is CCc1cc(C(C)C)ccc1OOC(C)=O.
What is the InChIKey of (2-ethyl-4-propan-2-ylphenyl) ethaneperoxoate?
The InChIKey is GVKRIOZFFRBFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-11-8-12(9(2)3)6-7-13(11)16-15-10(4)14/h6-9H,5H2,1-4H3.
What are the key properties of (2-ethyl-4-propan-2-ylphenyl) ethaneperoxoate?
(2-ethyl-4-propan-2-ylphenyl) ethaneperoxoate has a molecular weight of 222.28 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-propan-2-ylphenyl) ethaneperoxoate is sourced from PubChem (CID 91196690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).