2-(3,3-dimethyloxiran-2-yl)-3-hydroxycyclopent-2-en-1-one

C9H12O3 — CID 130031897

IUPAC2-(3,3-dimethyloxiran-2-yl)-3-hydroxycyclopent-2-en-1-one
SMILESCC1(C)OC1C1=C(O)CCC1=O
InChIInChI=1S/C9H12O3/c1-9(2)8(12-9)7-5(10)3-4-6(7)11/h8,10H,3-4H2,1-2H3
InChIKeyVFDGZNZMAOWCPL-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.34
Rot. Bonds1

About 2-(3,3-dimethyloxiran-2-yl)-3-hydroxycyclopent-2-en-1-one

2-(3,3-dimethyloxiran-2-yl)-3-hydroxycyclopent-2-en-1-one (PubChem CID 130031897) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-(3,3-dimethyloxiran-2-yl)-3-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(3,3-dimethyloxiran-2-yl)-3-hydroxycyclopent-2-en-1-one
PubChem CID130031897
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-(3,3-dimethyloxiran-2-yl)-3-hydroxycyclopent-2-en-1-one
SMILESCC1(C)OC1C1=C(O)CCC1=O
InChIInChI=1S/C9H12O3/c1-9(2)8(12-9)7-5(10)3-4-6(7)11/h8,10H,3-4H2,1-2H3
InChIKeyVFDGZNZMAOWCPL-UHFFFAOYSA-N
XLogP1.34
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tricyclo[6.2.1.02,7]undec-2(7)-ene-3,6-dione
CID 13070254
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CID 177307533
(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 12628084
3-hydroxy-2,2-dimethyloxan-4-one
CID 14977609
3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one
CID 135433726
3-hydroxy-2-[1-(2-hydroxy-5-oxocyclopenten-1-yl)butyl]cyclopent-2-en-1-one
CID 10060657
9-methyl-8,13-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
CID 132602395
4-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxan-5-one
CID 15193626
2-(2,2-dimethylcyclopropyl)-3-methylcyclopent-2-en-1-one;methoxyethane
CID 176943947
ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 13215574
5-hydroxy-2,2-dimethyloxolan-3-one
CID 53438929
(3R,4R,6S)-2,2,6-trimethyloxane-3,4-diol
CID 178008700

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyloxiran-2-yl)-3-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-(3,3-dimethyloxiran-2-yl)-3-hydroxycyclopent-2-en-1-one (CID 130031897) is 2-(3,3-dimethyloxiran-2-yl)-3-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-(3,3-dimethyloxiran-2-yl)-3-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-(3,3-dimethyloxiran-2-yl)-3-hydroxycyclopent-2-en-1-one is CC1(C)OC1C1=C(O)CCC1=O.
What is the InChIKey of 2-(3,3-dimethyloxiran-2-yl)-3-hydroxycyclopent-2-en-1-one?
The InChIKey is VFDGZNZMAOWCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2)8(12-9)7-5(10)3-4-6(7)11/h8,10H,3-4H2,1-2H3.
What are the key properties of 2-(3,3-dimethyloxiran-2-yl)-3-hydroxycyclopent-2-en-1-one?
2-(3,3-dimethyloxiran-2-yl)-3-hydroxycyclopent-2-en-1-one has a molecular weight of 168.19 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyloxiran-2-yl)-3-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 130031897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).