3-(cyclohexanecarbonyl)-4-hydroxy-6-methylpyran-2-one

C13H16O4 — CID 54707318

IUPAC3-(cyclohexanecarbonyl)-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)C2CCCCC2)c(=O)o1
InChIInChI=1S/C13H16O4/c1-8-7-10(14)11(13(16)17-8)12(15)9-5-3-2-4-6-9/h7,9,14H,2-6H2,1H3
InChIKeyFOPGSYTVNSVXGX-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.42
Rot. Bonds2

About 3-(cyclohexanecarbonyl)-4-hydroxy-6-methylpyran-2-one

3-(cyclohexanecarbonyl)-4-hydroxy-6-methylpyran-2-one (PubChem CID 54707318) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(cyclohexanecarbonyl)-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-(cyclohexanecarbonyl)-4-hydroxy-6-methylpyran-2-one
PubChem CID54707318
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(cyclohexanecarbonyl)-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)C2CCCCC2)c(=O)o1
InChIInChI=1S/C13H16O4/c1-8-7-10(14)11(13(16)17-8)12(15)9-5-3-2-4-6-9/h7,9,14H,2-6H2,1H3
InChIKeyFOPGSYTVNSVXGX-UHFFFAOYSA-N
XLogP2.42
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexanecarbonyl)-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-(cyclohexanecarbonyl)-4-hydroxy-6-methylpyran-2-one (CID 54707318) is 3-(cyclohexanecarbonyl)-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-(cyclohexanecarbonyl)-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-(cyclohexanecarbonyl)-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)C2CCCCC2)c(=O)o1.
What is the InChIKey of 3-(cyclohexanecarbonyl)-4-hydroxy-6-methylpyran-2-one?
The InChIKey is FOPGSYTVNSVXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-7-10(14)11(13(16)17-8)12(15)9-5-3-2-4-6-9/h7,9,14H,2-6H2,1H3.
What are the key properties of 3-(cyclohexanecarbonyl)-4-hydroxy-6-methylpyran-2-one?
3-(cyclohexanecarbonyl)-4-hydroxy-6-methylpyran-2-one has a molecular weight of 236.27 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexanecarbonyl)-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54707318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).