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

C14H18O4 — CID 11776875

IUPAC3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethyl]cyclohex-2-en-1-one
SMILESCC(C1=C(O)CCCC1=O)C1=C(O)CCCC1=O
InChIInChI=1S/C14H18O4/c1-8(13-9(15)4-2-5-10(13)16)14-11(17)6-3-7-12(14)18/h8,15,17H,2-7H2,1H3
InChIKeyPVSUNSJAZMCVLJ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.75
Rot. Bonds2

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

3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethyl]cyclohex-2-en-1-one (PubChem CID 11776875) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethyl]cyclohex-2-en-1-one
PubChem CID11776875
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethyl]cyclohex-2-en-1-one
SMILESCC(C1=C(O)CCCC1=O)C1=C(O)CCCC1=O
InChIInChI=1S/C14H18O4/c1-8(13-9(15)4-2-5-10(13)16)14-11(17)6-3-7-12(14)18/h8,15,17H,2-7H2,1H3
InChIKeyPVSUNSJAZMCVLJ-UHFFFAOYSA-N
XLogP2.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethyl]cyclohex-2-en-1-one (CID 11776875) is 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethyl]cyclohex-2-en-1-one is CC(C1=C(O)CCCC1=O)C1=C(O)CCCC1=O.
What is the InChIKey of 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethyl]cyclohex-2-en-1-one?
The InChIKey is PVSUNSJAZMCVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-8(13-9(15)4-2-5-10(13)16)14-11(17)6-3-7-12(14)18/h8,15,17H,2-7H2,1H3.
What are the key properties of 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethyl]cyclohex-2-en-1-one?
3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethyl]cyclohex-2-en-1-one has a molecular weight of 250.29 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 11776875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).