3-(1-adamantyl)oxolane-2,5-dione

C14H18O3 — CID 11009885

IUPAC3-(1-adamantyl)oxolane-2,5-dione
SMILESO=C1CC(C23CC4CC(CC(C4)C2)C3)C(=O)O1
InChIInChI=1S/C14H18O3/c15-12-4-11(13(16)17-12)14-5-8-1-9(6-14)3-10(2-8)7-14/h8-11H,1-7H2
InChIKeyVHXQAYJQIPCGPE-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.29
Rot. Bonds1

About 3-(1-adamantyl)oxolane-2,5-dione

3-(1-adamantyl)oxolane-2,5-dione (PubChem CID 11009885) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 3-(1-adamantyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(1-adamantyl)oxolane-2,5-dione
PubChem CID11009885
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name3-(1-adamantyl)oxolane-2,5-dione
SMILESO=C1CC(C23CC4CC(CC(C4)C2)C3)C(=O)O1
InChIInChI=1S/C14H18O3/c15-12-4-11(13(16)17-12)14-5-8-1-9(6-14)3-10(2-8)7-14/h8-11H,1-7H2
InChIKeyVHXQAYJQIPCGPE-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-adamantyl)oxolane-2,5-dione?
The IUPAC name of 3-(1-adamantyl)oxolane-2,5-dione (CID 11009885) is 3-(1-adamantyl)oxolane-2,5-dione.
What is the SMILES notation for 3-(1-adamantyl)oxolane-2,5-dione?
The canonical SMILES for 3-(1-adamantyl)oxolane-2,5-dione is O=C1CC(C23CC4CC(CC(C4)C2)C3)C(=O)O1.
What is the InChIKey of 3-(1-adamantyl)oxolane-2,5-dione?
The InChIKey is VHXQAYJQIPCGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c15-12-4-11(13(16)17-12)14-5-8-1-9(6-14)3-10(2-8)7-14/h8-11H,1-7H2.
What are the key properties of 3-(1-adamantyl)oxolane-2,5-dione?
3-(1-adamantyl)oxolane-2,5-dione has a molecular weight of 234.29 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)oxolane-2,5-dione is sourced from PubChem (CID 11009885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).