phenyl 3-ethyl-2-methylpent-2-eneperoxoate

C14H18O3 — CID 151093532

IUPACphenyl 3-ethyl-2-methylpent-2-eneperoxoate
SMILESCCC(CC)=C(C)C(=O)OOc1ccccc1
InChIInChI=1S/C14H18O3/c1-4-12(5-2)11(3)14(15)17-16-13-9-7-6-8-10-13/h6-10H,4-5H2,1-3H3
InChIKeyMMQAQJABLWDXBM-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.66
Rot. Bonds5

About phenyl 3-ethyl-2-methylpent-2-eneperoxoate

phenyl 3-ethyl-2-methylpent-2-eneperoxoate (PubChem CID 151093532) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is phenyl 3-ethyl-2-methylpent-2-eneperoxoate.

Molecular Properties

Compound Namephenyl 3-ethyl-2-methylpent-2-eneperoxoate
PubChem CID151093532
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namephenyl 3-ethyl-2-methylpent-2-eneperoxoate
SMILESCCC(CC)=C(C)C(=O)OOc1ccccc1
InChIInChI=1S/C14H18O3/c1-4-12(5-2)11(3)14(15)17-16-13-9-7-6-8-10-13/h6-10H,4-5H2,1-3H3
InChIKeyMMQAQJABLWDXBM-UHFFFAOYSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze phenyl 3-ethyl-2-methylpent-2-eneperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 53446480
CID 53446480
phenyl 2-methyltetradec-2-eneperoxoate
CID 175701959
acetic acid;phenyl 2-phenylethaneperoxoate
CID 87374705
phenyl 2-(dimethoxymethyl)pent-2-eneperoxoate
CID 173363613
anisole;butan-2-one
CID 67379528
phenyl propanoate
CID 161258381
CID 161494205
CID 161494205
acetamide;phenyl propanoate
CID 175120271
calcium;hydride;phenoxybenzene;propanoic acid;dihydrate
CID 173246790
anisole;propanamide
CID 159387798
chloro 2-methyl-3-phenylpent-2-enoate
CID 174505232
anisole;1-phenylpropan-1-one;propan-2-one
CID 174786879

Frequently Asked Questions

What is the IUPAC name of phenyl 3-ethyl-2-methylpent-2-eneperoxoate?
The IUPAC name of phenyl 3-ethyl-2-methylpent-2-eneperoxoate (CID 151093532) is phenyl 3-ethyl-2-methylpent-2-eneperoxoate.
What is the SMILES notation for phenyl 3-ethyl-2-methylpent-2-eneperoxoate?
The canonical SMILES for phenyl 3-ethyl-2-methylpent-2-eneperoxoate is CCC(CC)=C(C)C(=O)OOc1ccccc1.
What is the InChIKey of phenyl 3-ethyl-2-methylpent-2-eneperoxoate?
The InChIKey is MMQAQJABLWDXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-12(5-2)11(3)14(15)17-16-13-9-7-6-8-10-13/h6-10H,4-5H2,1-3H3.
What are the key properties of phenyl 3-ethyl-2-methylpent-2-eneperoxoate?
phenyl 3-ethyl-2-methylpent-2-eneperoxoate has a molecular weight of 234.29 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-ethyl-2-methylpent-2-eneperoxoate is sourced from PubChem (CID 151093532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).