3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohex-2-en-1-one

C13H16O4 — CID 536034

IUPAC3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1CC1=C(O)CCCC1=O
InChIInChI=1S/C13H16O4/c14-10-3-1-4-11(15)8(10)7-9-12(16)5-2-6-13(9)17/h14,16H,1-7H2
InChIKeyOSAJQEFTJOLJFJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.51
Rot. Bonds2

About 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohex-2-en-1-one

3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohex-2-en-1-one (PubChem CID 536034) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohex-2-en-1-one
PubChem CID536034
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1CC1=C(O)CCCC1=O
InChIInChI=1S/C13H16O4/c14-10-3-1-4-11(15)8(10)7-9-12(16)5-2-6-13(9)17/h14,16H,1-7H2
InChIKeyOSAJQEFTJOLJFJ-UHFFFAOYSA-N
XLogP2.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohex-2-en-1-one (CID 536034) is 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohex-2-en-1-one is O=C1CCCC(O)=C1CC1=C(O)CCCC1=O.
What is the InChIKey of 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohex-2-en-1-one?
The InChIKey is OSAJQEFTJOLJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c14-10-3-1-4-11(15)8(10)7-9-12(16)5-2-6-13(9)17/h14,16H,1-7H2.
What are the key properties of 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohex-2-en-1-one?
3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohex-2-en-1-one has a molecular weight of 236.27 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 536034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).