cyclohexyl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate;propan-2-yl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate

C39H52O6 — CID 90730108

IUPACcyclohexyl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate;propan-2-yl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate
SMILESC=Cc1ccc(CCC(C)(C(C)=O)C(=O)OC(C)C)cc1.C=Cc1ccc(CCC(C)(C(C)=O)C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C21H28O3.C18H24O3/c1-4-17-10-12-18(13-11-17)14-15-21(3,16(2)22)20(23)24-19-8-6-5-7-9-19;1-6-15-7-9-16(10-8-15)11-12-18(5,14(4)19)17(20)21-13(2)3/h4,10-13,19H,1,5-9,14-15H2,2-3H3;6-10,13H,1,11-12H2,2-5H3
InChIKeyOBEXZRBDKOVGDA-UHFFFAOYSA-N
MW616.84 g/mol
LogP8.54
Rot. Bonds14

About cyclohexyl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate;propan-2-yl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate

cyclohexyl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate;propan-2-yl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate (PubChem CID 90730108) has the molecular formula C39H52O6 and a molecular weight of 616.84 g/mol. Its IUPAC name is cyclohexyl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate;propan-2-yl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Namecyclohexyl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate;propan-2-yl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate
PubChem CID90730108
Molecular FormulaC39H52O6
Molecular Weight616.84 g/mol
Exact Mass616.38
IUPAC Namecyclohexyl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate;propan-2-yl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate
SMILESC=Cc1ccc(CCC(C)(C(C)=O)C(=O)OC(C)C)cc1.C=Cc1ccc(CCC(C)(C(C)=O)C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C21H28O3.C18H24O3/c1-4-17-10-12-18(13-11-17)14-15-21(3,16(2)22)20(23)24-19-8-6-5-7-9-19;1-6-15-7-9-16(10-8-15)11-12-18(5,14(4)19)17(20)21-13(2)3/h4,10-13,19H,1,5-9,14-15H2,2-3H3;6-10,13H,1,11-12H2,2-5H3
InChIKeyOBEXZRBDKOVGDA-UHFFFAOYSA-N
XLogP8.54
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.84
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate;propan-2-yl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate?
The IUPAC name of cyclohexyl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate;propan-2-yl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate (CID 90730108) is cyclohexyl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate;propan-2-yl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate.
What is the SMILES notation for cyclohexyl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate;propan-2-yl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate?
The canonical SMILES for cyclohexyl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate;propan-2-yl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate is C=Cc1ccc(CCC(C)(C(C)=O)C(=O)OC(C)C)cc1.C=Cc1ccc(CCC(C)(C(C)=O)C(=O)OC2CCCCC2)cc1.
What is the InChIKey of cyclohexyl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate;propan-2-yl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate?
The InChIKey is OBEXZRBDKOVGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3.C18H24O3/c1-4-17-10-12-18(13-11-17)14-15-21(3,16(2)22)20(23)24-19-8-6-5-7-9-19;1-6-15-7-9-16(10-8-15)11-12-18(5,14(4)19)17(20)21-13(2)3/h4,10-13,19H,1,5-9,14-15H2,2-3H3;6-10,13H,1,11-12H2,2-5H3.
What are the key properties of cyclohexyl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate;propan-2-yl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate?
cyclohexyl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate;propan-2-yl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate has a molecular weight of 616.84 g/mol, XLogP of 8.54, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate;propan-2-yl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate is sourced from PubChem (CID 90730108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).