2-oxopropyl 2-(4-tert-butylphenyl)-3-cyclohexylpropanoate

C22H32O3 — CID 166440120

IUPAC2-oxopropyl 2-(4-tert-butylphenyl)-3-cyclohexylpropanoate
SMILESCC(=O)COC(=O)C(CC1CCCCC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H32O3/c1-16(23)15-25-21(24)20(14-17-8-6-5-7-9-17)18-10-12-19(13-11-18)22(2,3)4/h10-13,17,20H,5-9,14-15H2,1-4H3
InChIKeyXIQXXMNUCASFGO-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.17
Rot. Bonds6

About 2-oxopropyl 2-(4-tert-butylphenyl)-3-cyclohexylpropanoate

2-oxopropyl 2-(4-tert-butylphenyl)-3-cyclohexylpropanoate (PubChem CID 166440120) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-oxopropyl 2-(4-tert-butylphenyl)-3-cyclohexylpropanoate.

Molecular Properties

Compound Name2-oxopropyl 2-(4-tert-butylphenyl)-3-cyclohexylpropanoate
PubChem CID166440120
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name2-oxopropyl 2-(4-tert-butylphenyl)-3-cyclohexylpropanoate
SMILESCC(=O)COC(=O)C(CC1CCCCC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H32O3/c1-16(23)15-25-21(24)20(14-17-8-6-5-7-9-17)18-10-12-19(13-11-18)22(2,3)4/h10-13,17,20H,5-9,14-15H2,1-4H3
InChIKeyXIQXXMNUCASFGO-UHFFFAOYSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Citronellyl phenylacetate
CID 8767
Methyl p-tert-butylphenylacetate
CID 605629
4-Biphenylylacetic acid ethyl ester
CID 26436
Rhodinyl phenylacetate
CID 23623724
Flurbiprofen Methyl Ester
CID 4127
Fluenetil
CID 20288
(-)-Menthyl phenylacetate
CID 9993505
Ibuprofen methyl ester
CID 109101
Benzeneacetic acid, alpha-ethyl-, ethyl ester
CID 97713
Triphenylacetic Acid Methyl Ester
CID 231627
Pibecarb
CID 71114

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-(4-tert-butylphenyl)-3-cyclohexylpropanoate?
The IUPAC name of 2-oxopropyl 2-(4-tert-butylphenyl)-3-cyclohexylpropanoate (CID 166440120) is 2-oxopropyl 2-(4-tert-butylphenyl)-3-cyclohexylpropanoate.
What is the SMILES notation for 2-oxopropyl 2-(4-tert-butylphenyl)-3-cyclohexylpropanoate?
The canonical SMILES for 2-oxopropyl 2-(4-tert-butylphenyl)-3-cyclohexylpropanoate is CC(=O)COC(=O)C(CC1CCCCC1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-oxopropyl 2-(4-tert-butylphenyl)-3-cyclohexylpropanoate?
The InChIKey is XIQXXMNUCASFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-16(23)15-25-21(24)20(14-17-8-6-5-7-9-17)18-10-12-19(13-11-18)22(2,3)4/h10-13,17,20H,5-9,14-15H2,1-4H3.
What are the key properties of 2-oxopropyl 2-(4-tert-butylphenyl)-3-cyclohexylpropanoate?
2-oxopropyl 2-(4-tert-butylphenyl)-3-cyclohexylpropanoate has a molecular weight of 344.50 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-(4-tert-butylphenyl)-3-cyclohexylpropanoate is sourced from PubChem (CID 166440120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).