4-prop-1-en-2-yltricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C13H14O2 — CID 54400556

IUPAC4-prop-1-en-2-yltricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=C(C)C1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H14O2/c1-6(2)9-12(14)10-7-3-4-8(5-7)11(10)13(9)15/h3-4,7-11H,1,5H2,2H3
InChIKeyVNCZSXALYFTSQX-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.77
Rot. Bonds1

About 4-prop-1-en-2-yltricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-prop-1-en-2-yltricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 54400556) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 4-prop-1-en-2-yltricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-prop-1-en-2-yltricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID54400556
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name4-prop-1-en-2-yltricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=C(C)C1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H14O2/c1-6(2)9-12(14)10-7-3-4-8(5-7)11(10)13(9)15/h3-4,7-11H,1,5H2,2H3
InChIKeyVNCZSXALYFTSQX-UHFFFAOYSA-N
XLogP1.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.77
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 4-prop-1-en-2-yltricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-prop-1-en-2-yltricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 54400556) is 4-prop-1-en-2-yltricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-prop-1-en-2-yltricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-prop-1-en-2-yltricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=C(C)C1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-prop-1-en-2-yltricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VNCZSXALYFTSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-6(2)9-12(14)10-7-3-4-8(5-7)11(10)13(9)15/h3-4,7-11H,1,5H2,2H3.
What are the key properties of 4-prop-1-en-2-yltricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-prop-1-en-2-yltricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 202.25 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-en-2-yltricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 54400556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).