3-[3-[3-(6-hydroxy-6-methylheptyl)phenyl]dec-2-enylidene]-2-methylidene-5-phosphanylcyclohexan-1-ol

C31H49O2P — CID 123946180

About 3-[3-[3-(6-hydroxy-6-methylheptyl)phenyl]dec-2-enylidene]-2-methylidene-5-phosphanylcyclohexan-1-ol

3-[3-[3-(6-hydroxy-6-methylheptyl)phenyl]dec-2-enylidene]-2-methylidene-5-phosphanylcyclohexan-1-ol (PubChem CID 123946180) has the molecular formula C31H49O2P and a molecular weight of 484.71 g/mol. Its IUPAC name is 3-[3-[3-(6-hydroxy-6-methylheptyl)phenyl]dec-2-enylidene]-2-methylidene-5-phosphanylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 3-[3-[3-(6-hydroxy-6-methylheptyl)phenyl]dec-2-enylidene]-2-methylidene-5-phosphanylcyclohexan-1-ol
• PubChem CID: 123946180
• Molecular Formula: C31H49O2P
• Molecular Weight: 484.71 g/mol
• Exact Mass: 484.35
• IUPAC Name: 3-[3-[3-(6-hydroxy-6-methylheptyl)phenyl]dec-2-enylidene]-2-methylidene-5-phosphanylcyclohexan-1-ol
• SMILES: C=C1C(=CC=C(CCCCCCC)c2cccc(CCCCCC(C)(C)O)c2)CC(P)CC1O
• InChI: InChI=1S/C31H49O2P/c1-5-6-7-8-11-16-26(18-19-27-22-29(34)23-30(32)24(27)2)28-17-13-15-25(21-28)14-10-9-12-20-31(3,4)33/h13,15,17-19,21,29-30,32-33H,2,5-12,14,16,20,22-23,34H2,1,3-4H3
• InChIKey: VIBWHLVHYFEKTA-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.71
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(6-hydroxy-6-methylheptyl)phenyl]dec-2-enylidene]-2-methylidene-5-phosphanylcyclohexan-1-ol?

The IUPAC name of 3-[3-[3-(6-hydroxy-6-methylheptyl)phenyl]dec-2-enylidene]-2-methylidene-5-phosphanylcyclohexan-1-ol (CID 123946180) is 3-[3-[3-(6-hydroxy-6-methylheptyl)phenyl]dec-2-enylidene]-2-methylidene-5-phosphanylcyclohexan-1-ol.

What is the SMILES notation for 3-[3-[3-(6-hydroxy-6-methylheptyl)phenyl]dec-2-enylidene]-2-methylidene-5-phosphanylcyclohexan-1-ol?

The canonical SMILES for 3-[3-[3-(6-hydroxy-6-methylheptyl)phenyl]dec-2-enylidene]-2-methylidene-5-phosphanylcyclohexan-1-ol is C=C1C(=CC=C(CCCCCCC)c2cccc(CCCCCC(C)(C)O)c2)CC(P)CC1O.

What is the InChIKey of 3-[3-[3-(6-hydroxy-6-methylheptyl)phenyl]dec-2-enylidene]-2-methylidene-5-phosphanylcyclohexan-1-ol?

The InChIKey is VIBWHLVHYFEKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49O2P/c1-5-6-7-8-11-16-26(18-19-27-22-29(34)23-30(32)24(27)2)28-17-13-15-25(21-28)14-10-9-12-20-31(3,4)33/h13,15,17-19,21,29-30,32-33H,2,5-12,14,16,20,22-23,34H2,1,3-4H3.

What are the key properties of 3-[3-[3-(6-hydroxy-6-methylheptyl)phenyl]dec-2-enylidene]-2-methylidene-5-phosphanylcyclohexan-1-ol?

3-[3-[3-(6-hydroxy-6-methylheptyl)phenyl]dec-2-enylidene]-2-methylidene-5-phosphanylcyclohexan-1-ol has a molecular weight of 484.71 g/mol, XLogP of 8.19, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(6-hydroxy-6-methylheptyl)phenyl]dec-2-enylidene]-2-methylidene-5-phosphanylcyclohexan-1-ol is sourced from PubChem (CID 123946180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).