3-hydroxy-2-[(5-oxocyclopenten-1-yl)methyl]cyclohex-2-en-1-one

C12H14O3 — CID 591766

IUPAC3-hydroxy-2-[(5-oxocyclopenten-1-yl)methyl]cyclohex-2-en-1-one
SMILESO=C1CCC=C1CC1=C(O)CCCC1=O
InChIInChI=1S/C12H14O3/c13-10-4-1-3-8(10)7-9-11(14)5-2-6-12(9)15/h3,14H,1-2,4-7H2
InChIKeySZQAVFDYDMLQFT-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.23
Rot. Bonds2

About 3-hydroxy-2-[(5-oxocyclopenten-1-yl)methyl]cyclohex-2-en-1-one

3-hydroxy-2-[(5-oxocyclopenten-1-yl)methyl]cyclohex-2-en-1-one (PubChem CID 591766) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-hydroxy-2-[(5-oxocyclopenten-1-yl)methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(5-oxocyclopenten-1-yl)methyl]cyclohex-2-en-1-one
PubChem CID591766
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-hydroxy-2-[(5-oxocyclopenten-1-yl)methyl]cyclohex-2-en-1-one
SMILESO=C1CCC=C1CC1=C(O)CCCC1=O
InChIInChI=1S/C12H14O3/c13-10-4-1-3-8(10)7-9-11(14)5-2-6-12(9)15/h3,14H,1-2,4-7H2
InChIKeySZQAVFDYDMLQFT-UHFFFAOYSA-N
XLogP2.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(5-oxocyclopenten-1-yl)methyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(5-oxocyclopenten-1-yl)methyl]cyclohex-2-en-1-one (CID 591766) is 3-hydroxy-2-[(5-oxocyclopenten-1-yl)methyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(5-oxocyclopenten-1-yl)methyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(5-oxocyclopenten-1-yl)methyl]cyclohex-2-en-1-one is O=C1CCC=C1CC1=C(O)CCCC1=O.
What is the InChIKey of 3-hydroxy-2-[(5-oxocyclopenten-1-yl)methyl]cyclohex-2-en-1-one?
The InChIKey is SZQAVFDYDMLQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-10-4-1-3-8(10)7-9-11(14)5-2-6-12(9)15/h3,14H,1-2,4-7H2.
What are the key properties of 3-hydroxy-2-[(5-oxocyclopenten-1-yl)methyl]cyclohex-2-en-1-one?
3-hydroxy-2-[(5-oxocyclopenten-1-yl)methyl]cyclohex-2-en-1-one has a molecular weight of 206.24 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(5-oxocyclopenten-1-yl)methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 591766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).