but-1-ene;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C14H18O2 — CID 91024095

IUPACbut-1-ene;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCC.O=C1CC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C10H10O2.C4H8/c11-7-4-8(12)10-6-2-1-5(3-6)9(7)10;1-3-4-2/h1-2,5-6,9-10H,3-4H2;3H,1,4H2,2H3
InChIKeyFFXGVJFXBSPAJX-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.55
Rot. Bonds1

About but-1-ene;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

but-1-ene;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 91024095) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is but-1-ene;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Namebut-1-ene;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID91024095
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namebut-1-ene;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCC.O=C1CC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C10H10O2.C4H8/c11-7-4-8(12)10-6-2-1-5(3-6)9(7)10;1-3-4-2/h1-2,5-6,9-10H,3-4H2;3H,1,4H2,2H3
InChIKeyFFXGVJFXBSPAJX-UHFFFAOYSA-N
XLogP2.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.55
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 but-1-ene;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of but-1-ene;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 91024095) is but-1-ene;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for but-1-ene;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for but-1-ene;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=CCC.O=C1CC(=O)C2C3C=CC(C3)C12.
What is the InChIKey of but-1-ene;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is FFXGVJFXBSPAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C4H8/c11-7-4-8(12)10-6-2-1-5(3-6)9(7)10;1-3-4-2/h1-2,5-6,9-10H,3-4H2;3H,1,4H2,2H3.
What are the key properties of but-1-ene;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
but-1-ene;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 218.30 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 91024095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).