Dienestrol

C₁₈H₁₈O₂ — CID 667476

About Dienestrol

Dienestrol (PubChem CID 667476) has the molecular formula C₁₈H₁₈O₂ and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol.

Molecular Properties

• Compound Name: Dienestrol
• PubChem CID: 667476
• Molecular Formula: C₁₈H₁₈O₂
• Molecular Weight: 266.34 g/mol
• Exact Mass: 266.13
• IUPAC Name: 4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
• SMILES: C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1
• InChI: InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+
• InChIKey: NFDFQCUYFHCNBW-SCGPFSFSSA-N
• XLogP: 4.60
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	266.34
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Dienestrol?

The IUPAC name of Dienestrol (CID 667476) is 4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol.

What is the SMILES notation for Dienestrol?

The canonical SMILES for Dienestrol is C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1.

What is the InChIKey of Dienestrol?

The InChIKey is NFDFQCUYFHCNBW-SCGPFSFSSA-N. The full InChI is InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+.

What are the key properties of Dienestrol?

Dienestrol has a molecular weight of 266.34 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Dienestrol is sourced from PubChem (CID 667476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 667476 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 870 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.