Ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one

C₁₈H₂₄O₃ — CID 144784806

About Ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one

Ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one (PubChem CID 144784806) has the molecular formula C₁₈H₂₄O₃ and a molecular weight of 288.39 g/mol. Its IUPAC name is ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one.

Molecular Properties

• Compound Name: Ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one
• PubChem CID: 144784806
• Molecular Formula: C₁₈H₂₄O₃
• Molecular Weight: 288.39 g/mol
• Exact Mass: 288.17
• IUPAC Name: ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one
• SMILES: C=C/C=C(/COc1ccc(O)cc1C)C(=C)C(C)=O.CC
• InChI: InChI=1S/C16H18O3.C2H6/c1-5-6-14(12(3)13(4)17)10-19-16-8-7-15(18)9-11(16)2;1-2/h5-9,18H,1,3,10H2,2,4H3;1-2H3/b14-6-
• InChIKey: CSFCABLHSUENEV-WQMRFYCQSA-N
• XLogP: 4.36
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.39
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one?

The IUPAC name of Ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one (CID 144784806) is ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one.

What is the SMILES notation for Ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one?

The canonical SMILES for Ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one is C=C/C=C(/COc1ccc(O)cc1C)C(=C)C(C)=O.CC.

What is the InChIKey of Ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one?

The InChIKey is CSFCABLHSUENEV-WQMRFYCQSA-N. The full InChI is InChI=1S/C16H18O3.C2H6/c1-5-6-14(12(3)13(4)17)10-19-16-8-7-15(18)9-11(16)2;1-2/h5-9,18H,1,3,10H2,2,4H3;1-2H3/b14-6-;.

What are the key properties of Ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one?

Ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one has a molecular weight of 288.39 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one is sourced from PubChem (CID 144784806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144784806 — identifiers, structure, computed properties (public domain)

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