3-cyclohexyl-3-hydroxyoxolane-2,5-dione

C10H14O4 — CID 156904960

IUPAC3-cyclohexyl-3-hydroxyoxolane-2,5-dione
SMILESO=C1CC(O)(C2CCCCC2)C(=O)O1
InChIInChI=1S/C10H14O4/c11-8-6-10(13,9(12)14-8)7-4-2-1-3-5-7/h7,13H,1-6H2
InChIKeyCHARSUGUKWMKEY-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.77
Rot. Bonds1

About 3-cyclohexyl-3-hydroxyoxolane-2,5-dione

3-cyclohexyl-3-hydroxyoxolane-2,5-dione (PubChem CID 156904960) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-cyclohexyl-3-hydroxyoxolane-2,5-dione.

Molecular Properties

Compound Name3-cyclohexyl-3-hydroxyoxolane-2,5-dione
PubChem CID156904960
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name3-cyclohexyl-3-hydroxyoxolane-2,5-dione
SMILESO=C1CC(O)(C2CCCCC2)C(=O)O1
InChIInChI=1S/C10H14O4/c11-8-6-10(13,9(12)14-8)7-4-2-1-3-5-7/h7,13H,1-6H2
InChIKeyCHARSUGUKWMKEY-UHFFFAOYSA-N
XLogP0.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-hydroxyoxolane-2,5-dione?
The IUPAC name of 3-cyclohexyl-3-hydroxyoxolane-2,5-dione (CID 156904960) is 3-cyclohexyl-3-hydroxyoxolane-2,5-dione.
What is the SMILES notation for 3-cyclohexyl-3-hydroxyoxolane-2,5-dione?
The canonical SMILES for 3-cyclohexyl-3-hydroxyoxolane-2,5-dione is O=C1CC(O)(C2CCCCC2)C(=O)O1.
What is the InChIKey of 3-cyclohexyl-3-hydroxyoxolane-2,5-dione?
The InChIKey is CHARSUGUKWMKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c11-8-6-10(13,9(12)14-8)7-4-2-1-3-5-7/h7,13H,1-6H2.
What are the key properties of 3-cyclohexyl-3-hydroxyoxolane-2,5-dione?
3-cyclohexyl-3-hydroxyoxolane-2,5-dione has a molecular weight of 198.22 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-hydroxyoxolane-2,5-dione is sourced from PubChem (CID 156904960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).