Cis-?Jasmone-d2

C₁₁H₁₆O — CID 171391730

About Cis-?Jasmone-d2

Cis-?Jasmone-d2 (PubChem CID 171391730) has the molecular formula C₁₁H₁₆O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one.

Molecular Properties

• Compound Name: Cis-?Jasmone-d2
• PubChem CID: 171391730
• Molecular Formula: C₁₁H₁₆O
• Molecular Weight: 166.26 g/mol
• Exact Mass: 166.13
• IUPAC Name: 2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one
• SMILES: [2H]/C(CC)=C(\[2H])CC1=C(C)CCC1=O
• InChI: InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-/i4D,5D
• InChIKey: XMLSXPIVAXONDL-IMZGHRNZSA-N
• XLogP: 3.02
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	166.26
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Cis-?Jasmone-d2?

The IUPAC name of Cis-?Jasmone-d2 (CID 171391730) is 2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one.

What is the SMILES notation for Cis-?Jasmone-d2?

The canonical SMILES for Cis-?Jasmone-d2 is [2H]/C(CC)=C(\[2H])CC1=C(C)CCC1=O.

What is the InChIKey of Cis-?Jasmone-d2?

The InChIKey is XMLSXPIVAXONDL-IMZGHRNZSA-N. The full InChI is InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-/i4D,5D.

What are the key properties of Cis-?Jasmone-d2?

Cis-?Jasmone-d2 has a molecular weight of 166.26 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Cis-?Jasmone-d2 is sourced from PubChem (CID 171391730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171391730 — identifiers, structure, computed properties (public domain)

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