[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate

C19H26O3 — CID 14288033

IUPAC[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
SMILESCC1CCC(C(C)(C)c2ccccc2)C(OC(=O)C2CO2)C1
InChIInChI=1S/C19H26O3/c1-13-9-10-15(16(11-13)22-18(20)17-12-21-17)19(2,3)14-7-5-4-6-8-14/h4-8,13,15-17H,9-12H2,1-3H3
InChIKeyYIHFFFXYXQDZGQ-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.71
Rot. Bonds4

About [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate

[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate (PubChem CID 14288033) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate.

Molecular Properties

Compound Name[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
PubChem CID14288033
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
SMILESCC1CCC(C(C)(C)c2ccccc2)C(OC(=O)C2CO2)C1
InChIInChI=1S/C19H26O3/c1-13-9-10-15(16(11-13)22-18(20)17-12-21-17)19(2,3)14-7-5-4-6-8-14/h4-8,13,15-17H,9-12H2,1-3H3
InChIKeyYIHFFFXYXQDZGQ-UHFFFAOYSA-N
XLogP3.71
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-phenyloxirane-2-carboxylate
CID 10762222
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxocyclopentane-1-carboxylate
CID 102051706
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate
CID 11058427
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10760622
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate
CID 101099377

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate?
The IUPAC name of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate (CID 14288033) is [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate.
What is the SMILES notation for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate?
The canonical SMILES for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate is CC1CCC(C(C)(C)c2ccccc2)C(OC(=O)C2CO2)C1.
What is the InChIKey of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate?
The InChIKey is YIHFFFXYXQDZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-13-9-10-15(16(11-13)22-18(20)17-12-21-17)19(2,3)14-7-5-4-6-8-14/h4-8,13,15-17H,9-12H2,1-3H3.
What are the key properties of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate?
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate is sourced from PubChem (CID 14288033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).