1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate

C₁₇H₁₆O₂ — CID 172842462

About 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate

1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate (PubChem CID 172842462) has the molecular formula C₁₇H₁₆O₂ and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate.

Molecular Properties

• Compound Name: 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate
• PubChem CID: 172842462
• Molecular Formula: C₁₇H₁₆O₂
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.12
• IUPAC Name: 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate
• SMILES: C=C(C)C(=O)c1cccc2c1Cc1ccccc1-2.O
• InChI: InChI=1S/C17H14O.H2O/c1-11(2)17(18)15-9-5-8-14-13-7-4-3-6-12(13)10-16(14)15;/h3-9H,1,10H2,2H3;1H2
• InChIKey: CIOVCDPTOMXNMJ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 48.57 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.31
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate?

The IUPAC name of 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate (CID 172842462) is 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate.

What is the SMILES notation for 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate?

The canonical SMILES for 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate is C=C(C)C(=O)c1cccc2c1Cc1ccccc1-2.O.

What is the InChIKey of 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate?

The InChIKey is CIOVCDPTOMXNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O.H2O/c1-11(2)17(18)15-9-5-8-14-13-7-4-3-6-12(13)10-16(14)15;/h3-9H,1,10H2,2H3;1H2.

What are the key properties of 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate?

1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate has a molecular weight of 252.31 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate is sourced from PubChem (CID 172842462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172842462 — identifiers, structure, computed properties (public domain)

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