2-[5-butyl-3-(4-oxocyclohex-2-en-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]acetic acid

C15H21NO4 — CID 123625114

IUPAC2-[5-butyl-3-(4-oxocyclohex-2-en-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]acetic acid
SMILESCCCCC1ON=C(C2C=CC(=O)CC2)C1CC(=O)O
InChIInChI=1S/C15H21NO4/c1-2-3-4-13-12(9-14(18)19)15(16-20-13)10-5-7-11(17)8-6-10/h5,7,10,12-13H,2-4,6,8-9H2,1H3,(H,18,19)
InChIKeyVSWMCOYHIRSOPI-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.56
Rot. Bonds6

About 2-[5-butyl-3-(4-oxocyclohex-2-en-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]acetic acid

2-[5-butyl-3-(4-oxocyclohex-2-en-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]acetic acid (PubChem CID 123625114) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[5-butyl-3-(4-oxocyclohex-2-en-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-butyl-3-(4-oxocyclohex-2-en-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]acetic acid
PubChem CID123625114
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[5-butyl-3-(4-oxocyclohex-2-en-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]acetic acid
SMILESCCCCC1ON=C(C2C=CC(=O)CC2)C1CC(=O)O
InChIInChI=1S/C15H21NO4/c1-2-3-4-13-12(9-14(18)19)15(16-20-13)10-5-7-11(17)8-6-10/h5,7,10,12-13H,2-4,6,8-9H2,1H3,(H,18,19)
InChIKeyVSWMCOYHIRSOPI-UHFFFAOYSA-N
XLogP2.56
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-butyl-3-(4-oxocyclohex-2-en-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[5-butyl-3-(4-oxocyclohex-2-en-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]acetic acid (CID 123625114) is 2-[5-butyl-3-(4-oxocyclohex-2-en-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-butyl-3-(4-oxocyclohex-2-en-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-butyl-3-(4-oxocyclohex-2-en-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]acetic acid is CCCCC1ON=C(C2C=CC(=O)CC2)C1CC(=O)O.
What is the InChIKey of 2-[5-butyl-3-(4-oxocyclohex-2-en-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]acetic acid?
The InChIKey is VSWMCOYHIRSOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-3-4-13-12(9-14(18)19)15(16-20-13)10-5-7-11(17)8-6-10/h5,7,10,12-13H,2-4,6,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[5-butyl-3-(4-oxocyclohex-2-en-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]acetic acid?
2-[5-butyl-3-(4-oxocyclohex-2-en-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butyl-3-(4-oxocyclohex-2-en-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]acetic acid is sourced from PubChem (CID 123625114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).