2-hydroxy-3-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one

C10H10O4 — CID 170534239

IUPAC2-hydroxy-3-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one
SMILESO=c1ccccc(OC2COC2)c1O
InChIInChI=1S/C10H10O4/c11-8-3-1-2-4-9(10(8)12)14-7-5-13-6-7/h1-4,7H,5-6H2,(H,11,12)
InChIKeyKPZVOYAREIADEB-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.53
Rot. Bonds2

About 2-hydroxy-3-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one

2-hydroxy-3-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one (PubChem CID 170534239) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-hydroxy-3-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-3-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one
PubChem CID170534239
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name2-hydroxy-3-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one
SMILESO=c1ccccc(OC2COC2)c1O
InChIInChI=1S/C10H10O4/c11-8-3-1-2-4-9(10(8)12)14-7-5-13-6-7/h1-4,7H,5-6H2,(H,11,12)
InChIKeyKPZVOYAREIADEB-UHFFFAOYSA-N
XLogP0.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-3-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one (CID 170534239) is 2-hydroxy-3-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-3-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-3-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one is O=c1ccccc(OC2COC2)c1O.
What is the InChIKey of 2-hydroxy-3-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one?
The InChIKey is KPZVOYAREIADEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c11-8-3-1-2-4-9(10(8)12)14-7-5-13-6-7/h1-4,7H,5-6H2,(H,11,12).
What are the key properties of 2-hydroxy-3-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one?
2-hydroxy-3-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one has a molecular weight of 194.19 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 170534239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).