1-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyethyl 2-phenylethaneperoxoate

C25H36O4 — CID 123543546

IUPAC1-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyethyl 2-phenylethaneperoxoate
SMILESCC(OOC(=O)Cc1ccccc1)OC1=CCC(C(CC(C)(C)C)C(C)C)C=C1
InChIInChI=1S/C25H36O4/c1-18(2)23(17-25(4,5)6)21-12-14-22(15-13-21)27-19(3)28-29-24(26)16-20-10-8-7-9-11-20/h7-12,14-15,18-19,21,23H,13,16-17H2,1-6H3
InChIKeyZIBOSRNUFPSFJA-UHFFFAOYSA-N
MW400.56 g/mol
LogP6.23
Rot. Bonds9

About 1-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyethyl 2-phenylethaneperoxoate

1-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyethyl 2-phenylethaneperoxoate (PubChem CID 123543546) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 1-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyethyl 2-phenylethaneperoxoate.

Molecular Properties

Compound Name1-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyethyl 2-phenylethaneperoxoate
PubChem CID123543546
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name1-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyethyl 2-phenylethaneperoxoate
SMILESCC(OOC(=O)Cc1ccccc1)OC1=CCC(C(CC(C)(C)C)C(C)C)C=C1
InChIInChI=1S/C25H36O4/c1-18(2)23(17-25(4,5)6)21-12-14-22(15-13-21)27-19(3)28-29-24(26)16-20-10-8-7-9-11-20/h7-12,14-15,18-19,21,23H,13,16-17H2,1-6H3
InChIKeyZIBOSRNUFPSFJA-UHFFFAOYSA-N
XLogP6.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyethyl 2-phenylethaneperoxoate with MolForge

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Related Compounds

4,5,5-trimethyl-1-phenylhexan-2-one
CID 63832749
(2-phenylacetyl)oxy 2-phenylethaneperoxoate
CID 87450697
1-phenylpropyl 2-phenylethaneperoxoate
CID 174752064
1-(dimethylamino)ethyl 2-phenylacetate
CID 88661320
tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate
CID 173141327
oxophosphanium;propan-2-yl 2-phenylacetate
CID 159678340
1-bromoethyl 2-phenylacetate
CID 22386448
[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate
CID 98080102
S-tert-butylthiohydroxylamine;propan-2-yl 2-phenylacetate
CID 174931571
(2-methylcyclohex-2-en-1-yl) 2-phenylacetate;propan-2-ol
CID 142509256
acetic acid;phenyl 2-phenylethaneperoxoate
CID 87374705
bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate
CID 173141166

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyethyl 2-phenylethaneperoxoate?
The IUPAC name of 1-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyethyl 2-phenylethaneperoxoate (CID 123543546) is 1-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyethyl 2-phenylethaneperoxoate.
What is the SMILES notation for 1-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyethyl 2-phenylethaneperoxoate?
The canonical SMILES for 1-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyethyl 2-phenylethaneperoxoate is CC(OOC(=O)Cc1ccccc1)OC1=CCC(C(CC(C)(C)C)C(C)C)C=C1.
What is the InChIKey of 1-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyethyl 2-phenylethaneperoxoate?
The InChIKey is ZIBOSRNUFPSFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-18(2)23(17-25(4,5)6)21-12-14-22(15-13-21)27-19(3)28-29-24(26)16-20-10-8-7-9-11-20/h7-12,14-15,18-19,21,23H,13,16-17H2,1-6H3.
What are the key properties of 1-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyethyl 2-phenylethaneperoxoate?
1-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyethyl 2-phenylethaneperoxoate has a molecular weight of 400.56 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyethyl 2-phenylethaneperoxoate is sourced from PubChem (CID 123543546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).