2-[3-(4-oxocyclohexen-1-yl)-4-pentyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid

C16H23NO4 — CID 123555310

IUPAC2-[3-(4-oxocyclohexen-1-yl)-4-pentyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESCCCCCC1C(C2=CCC(=O)CC2)=NOC1CC(=O)O
InChIInChI=1S/C16H23NO4/c1-2-3-4-5-13-14(10-15(19)20)21-17-16(13)11-6-8-12(18)9-7-11/h6,13-14H,2-5,7-10H2,1H3,(H,19,20)
InChIKeyTWURDUHRJPGBKP-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.09
Rot. Bonds7

About 2-[3-(4-oxocyclohexen-1-yl)-4-pentyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid

2-[3-(4-oxocyclohexen-1-yl)-4-pentyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid (PubChem CID 123555310) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[3-(4-oxocyclohexen-1-yl)-4-pentyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-oxocyclohexen-1-yl)-4-pentyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
PubChem CID123555310
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[3-(4-oxocyclohexen-1-yl)-4-pentyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESCCCCCC1C(C2=CCC(=O)CC2)=NOC1CC(=O)O
InChIInChI=1S/C16H23NO4/c1-2-3-4-5-13-14(10-15(19)20)21-17-16(13)11-6-8-12(18)9-7-11/h6,13-14H,2-5,7-10H2,1H3,(H,19,20)
InChIKeyTWURDUHRJPGBKP-UHFFFAOYSA-N
XLogP3.09
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-oxocyclohexen-1-yl)-4-pentyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(4-oxocyclohexen-1-yl)-4-pentyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid (CID 123555310) is 2-[3-(4-oxocyclohexen-1-yl)-4-pentyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-oxocyclohexen-1-yl)-4-pentyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(4-oxocyclohexen-1-yl)-4-pentyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid is CCCCCC1C(C2=CCC(=O)CC2)=NOC1CC(=O)O.
What is the InChIKey of 2-[3-(4-oxocyclohexen-1-yl)-4-pentyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The InChIKey is TWURDUHRJPGBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-3-4-5-13-14(10-15(19)20)21-17-16(13)11-6-8-12(18)9-7-11/h6,13-14H,2-5,7-10H2,1H3,(H,19,20).
What are the key properties of 2-[3-(4-oxocyclohexen-1-yl)-4-pentyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
2-[3-(4-oxocyclohexen-1-yl)-4-pentyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid has a molecular weight of 293.36 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-oxocyclohexen-1-yl)-4-pentyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 123555310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).