tert-butyl 4-cyclohexyl-2-(2-methyl-5-oxofuran-2-yl)-4-oxobutanoate

C19H28O5 — CID 134948157

IUPACtert-butyl 4-cyclohexyl-2-(2-methyl-5-oxofuran-2-yl)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C(CC(=O)C1CCCCC1)C1(C)C=CC(=O)O1
InChIInChI=1S/C19H28O5/c1-18(2,3)24-17(22)14(19(4)11-10-16(21)23-19)12-15(20)13-8-6-5-7-9-13/h10-11,13-14H,5-9,12H2,1-4H3
InChIKeyMAJCNBWTBSEVKW-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.36
Rot. Bonds5

About tert-butyl 4-cyclohexyl-2-(2-methyl-5-oxofuran-2-yl)-4-oxobutanoate

tert-butyl 4-cyclohexyl-2-(2-methyl-5-oxofuran-2-yl)-4-oxobutanoate (PubChem CID 134948157) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl 4-cyclohexyl-2-(2-methyl-5-oxofuran-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-cyclohexyl-2-(2-methyl-5-oxofuran-2-yl)-4-oxobutanoate
PubChem CID134948157
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Nametert-butyl 4-cyclohexyl-2-(2-methyl-5-oxofuran-2-yl)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C(CC(=O)C1CCCCC1)C1(C)C=CC(=O)O1
InChIInChI=1S/C19H28O5/c1-18(2,3)24-17(22)14(19(4)11-10-16(21)23-19)12-15(20)13-8-6-5-7-9-13/h10-11,13-14H,5-9,12H2,1-4H3
InChIKeyMAJCNBWTBSEVKW-UHFFFAOYSA-N
XLogP3.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclohexyl-2-(2-methyl-5-oxofuran-2-yl)-4-oxobutanoate?
The IUPAC name of tert-butyl 4-cyclohexyl-2-(2-methyl-5-oxofuran-2-yl)-4-oxobutanoate (CID 134948157) is tert-butyl 4-cyclohexyl-2-(2-methyl-5-oxofuran-2-yl)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-cyclohexyl-2-(2-methyl-5-oxofuran-2-yl)-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-cyclohexyl-2-(2-methyl-5-oxofuran-2-yl)-4-oxobutanoate is CC(C)(C)OC(=O)C(CC(=O)C1CCCCC1)C1(C)C=CC(=O)O1.
What is the InChIKey of tert-butyl 4-cyclohexyl-2-(2-methyl-5-oxofuran-2-yl)-4-oxobutanoate?
The InChIKey is MAJCNBWTBSEVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-18(2,3)24-17(22)14(19(4)11-10-16(21)23-19)12-15(20)13-8-6-5-7-9-13/h10-11,13-14H,5-9,12H2,1-4H3.
What are the key properties of tert-butyl 4-cyclohexyl-2-(2-methyl-5-oxofuran-2-yl)-4-oxobutanoate?
tert-butyl 4-cyclohexyl-2-(2-methyl-5-oxofuran-2-yl)-4-oxobutanoate has a molecular weight of 336.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyclohexyl-2-(2-methyl-5-oxofuran-2-yl)-4-oxobutanoate is sourced from PubChem (CID 134948157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).