2-methylpropyl 2-[4-butyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate

C19H29NO4 — CID 123689725

IUPAC2-methylpropyl 2-[4-butyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCCCCC1C(C2=CCC(=O)CC2)=NOC1CC(=O)OCC(C)C
InChIInChI=1S/C19H29NO4/c1-4-5-6-16-17(11-18(22)23-12-13(2)3)24-20-19(16)14-7-9-15(21)10-8-14/h7,13,16-17H,4-6,8-12H2,1-3H3
InChIKeyRMSCPHQJLLSXRY-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.82
Rot. Bonds8

About 2-methylpropyl 2-[4-butyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate

2-methylpropyl 2-[4-butyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate (PubChem CID 123689725) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-butyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[4-butyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
PubChem CID123689725
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name2-methylpropyl 2-[4-butyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCCCCC1C(C2=CCC(=O)CC2)=NOC1CC(=O)OCC(C)C
InChIInChI=1S/C19H29NO4/c1-4-5-6-16-17(11-18(22)23-12-13(2)3)24-20-19(16)14-7-9-15(21)10-8-14/h7,13,16-17H,4-6,8-12H2,1-3H3
InChIKeyRMSCPHQJLLSXRY-UHFFFAOYSA-N
XLogP3.82
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[4-butyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[4-butyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate (CID 123689725) is 2-methylpropyl 2-[4-butyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[4-butyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[4-butyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate is CCCCC1C(C2=CCC(=O)CC2)=NOC1CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[4-butyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The InChIKey is RMSCPHQJLLSXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-4-5-6-16-17(11-18(22)23-12-13(2)3)24-20-19(16)14-7-9-15(21)10-8-14/h7,13,16-17H,4-6,8-12H2,1-3H3.
What are the key properties of 2-methylpropyl 2-[4-butyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
2-methylpropyl 2-[4-butyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate has a molecular weight of 335.44 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[4-butyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 123689725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).