4-[5-(1-hydroxyethyl)-5-(2-oxopropyl)-4H-1,2-oxazol-3-yl]cyclohex-3-en-1-one

C14H19NO4 — CID 123337380

IUPAC4-[5-(1-hydroxyethyl)-5-(2-oxopropyl)-4H-1,2-oxazol-3-yl]cyclohex-3-en-1-one
SMILESCC(=O)CC1(C(C)O)CC(C2=CCC(=O)CC2)=NO1
InChIInChI=1S/C14H19NO4/c1-9(16)7-14(10(2)17)8-13(15-19-14)11-3-5-12(18)6-4-11/h3,10,17H,4-8H2,1-2H3
InChIKeyWIRHRBFDLKZEDA-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.54
Rot. Bonds4

About 4-[5-(1-hydroxyethyl)-5-(2-oxopropyl)-4H-1,2-oxazol-3-yl]cyclohex-3-en-1-one

4-[5-(1-hydroxyethyl)-5-(2-oxopropyl)-4H-1,2-oxazol-3-yl]cyclohex-3-en-1-one (PubChem CID 123337380) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[5-(1-hydroxyethyl)-5-(2-oxopropyl)-4H-1,2-oxazol-3-yl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[5-(1-hydroxyethyl)-5-(2-oxopropyl)-4H-1,2-oxazol-3-yl]cyclohex-3-en-1-one
PubChem CID123337380
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-[5-(1-hydroxyethyl)-5-(2-oxopropyl)-4H-1,2-oxazol-3-yl]cyclohex-3-en-1-one
SMILESCC(=O)CC1(C(C)O)CC(C2=CCC(=O)CC2)=NO1
InChIInChI=1S/C14H19NO4/c1-9(16)7-14(10(2)17)8-13(15-19-14)11-3-5-12(18)6-4-11/h3,10,17H,4-8H2,1-2H3
InChIKeyWIRHRBFDLKZEDA-UHFFFAOYSA-N
XLogP1.54
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-hydroxyethyl)-5-(2-oxopropyl)-4H-1,2-oxazol-3-yl]cyclohex-3-en-1-one?
The IUPAC name of 4-[5-(1-hydroxyethyl)-5-(2-oxopropyl)-4H-1,2-oxazol-3-yl]cyclohex-3-en-1-one (CID 123337380) is 4-[5-(1-hydroxyethyl)-5-(2-oxopropyl)-4H-1,2-oxazol-3-yl]cyclohex-3-en-1-one.
What is the SMILES notation for 4-[5-(1-hydroxyethyl)-5-(2-oxopropyl)-4H-1,2-oxazol-3-yl]cyclohex-3-en-1-one?
The canonical SMILES for 4-[5-(1-hydroxyethyl)-5-(2-oxopropyl)-4H-1,2-oxazol-3-yl]cyclohex-3-en-1-one is CC(=O)CC1(C(C)O)CC(C2=CCC(=O)CC2)=NO1.
What is the InChIKey of 4-[5-(1-hydroxyethyl)-5-(2-oxopropyl)-4H-1,2-oxazol-3-yl]cyclohex-3-en-1-one?
The InChIKey is WIRHRBFDLKZEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(16)7-14(10(2)17)8-13(15-19-14)11-3-5-12(18)6-4-11/h3,10,17H,4-8H2,1-2H3.
What are the key properties of 4-[5-(1-hydroxyethyl)-5-(2-oxopropyl)-4H-1,2-oxazol-3-yl]cyclohex-3-en-1-one?
4-[5-(1-hydroxyethyl)-5-(2-oxopropyl)-4H-1,2-oxazol-3-yl]cyclohex-3-en-1-one has a molecular weight of 265.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-hydroxyethyl)-5-(2-oxopropyl)-4H-1,2-oxazol-3-yl]cyclohex-3-en-1-one is sourced from PubChem (CID 123337380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).