[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate

C19H26O3 — CID 13141742

IUPAC[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
SMILESCC(=O)C(=O)OC1CC(C)CCC1C(C)(C)c1ccccc1
InChIInChI=1S/C19H26O3/c1-13-10-11-16(17(12-13)22-18(21)14(2)20)19(3,4)15-8-6-5-7-9-15/h5-9,13,16-17H,10-12H2,1-4H3
InChIKeyAKMVQTFFJPXWFD-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.90
Rot. Bonds4

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

[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate (PubChem CID 13141742) 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] 2-oxopropanoate.

Molecular Properties

Compound Name[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
PubChem CID13141742
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
SMILESCC(=O)C(=O)OC1CC(C)CCC1C(C)(C)c1ccccc1
InChIInChI=1S/C19H26O3/c1-13-10-11-16(17(12-13)22-18(21)14(2)20)19(3,4)15-8-6-5-7-9-15/h5-9,13,16-17H,10-12H2,1-4H3
InChIKeyAKMVQTFFJPXWFD-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 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 ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate 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

[(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] 2-oxobutanoate
CID 11088396
[(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
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 4,4,4-trichloro-3-hydroxy-2-methylidenebutanoate
CID 10478008
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-3-oxobutanoate
CID 10736626
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-phenyloxirane-2-carboxylate
CID 10762222
[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-2-hydroxyiminoacetate
CID 177398917
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxocyclopentane-1-carboxylate
CID 102051706

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate?
The IUPAC name of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate (CID 13141742) is [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate.
What is the SMILES notation for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate?
The canonical SMILES for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate is CC(=O)C(=O)OC1CC(C)CCC1C(C)(C)c1ccccc1.
What is the InChIKey of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate?
The InChIKey is AKMVQTFFJPXWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-13-10-11-16(17(12-13)22-18(21)14(2)20)19(3,4)15-8-6-5-7-9-15/h5-9,13,16-17H,10-12H2,1-4H3.
What are the key properties of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate?
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate has a molecular weight of 302.41 g/mol, XLogP of 3.90, 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] 2-oxopropanoate is sourced from PubChem (CID 13141742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).