pentane;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H22O2 — CID 91149899

IUPACpentane;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCC.O=C1CC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C10H10O2.C5H12/c11-7-4-8(12)10-6-2-1-5(3-6)9(7)10;1-3-5-4-2/h1-2,5-6,9-10H,3-4H2;3-5H2,1-2H3
InChIKeySJYHPOVAILBWGH-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.16
Rot. Bonds2

About pentane;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

pentane;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 91149899) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is pentane;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Namepentane;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID91149899
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namepentane;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCC.O=C1CC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C10H10O2.C5H12/c11-7-4-8(12)10-6-2-1-5(3-6)9(7)10;1-3-5-4-2/h1-2,5-6,9-10H,3-4H2;3-5H2,1-2H3
InChIKeySJYHPOVAILBWGH-UHFFFAOYSA-N
XLogP3.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentane;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of pentane;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 91149899) is pentane;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for pentane;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for pentane;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCCCC.O=C1CC(=O)C2C3C=CC(C3)C12.
What is the InChIKey of pentane;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is SJYHPOVAILBWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C5H12/c11-7-4-8(12)10-6-2-1-5(3-6)9(7)10;1-3-5-4-2/h1-2,5-6,9-10H,3-4H2;3-5H2,1-2H3.
What are the key properties of pentane;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
pentane;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 234.34 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentane;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 91149899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).