3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol

C23H35O4P — CID 155575587

About 3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol

3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol (PubChem CID 155575587) has the molecular formula C23H35O4P and a molecular weight of 406.50 g/mol. Its IUPAC name is 3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol.

Molecular Properties

• Compound Name: 3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
• PubChem CID: 155575587
• Molecular Formula: C23H35O4P
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.23
• IUPAC Name: 3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
• SMILES: C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OP(C)(=O)OC
• InChI: InChI=1S/C23H35O4P/c1-7-8-9-10-18-14-21(24)23(22(15-18)27-28(6,25)26-5)20-13-17(4)11-12-19(20)16(2)3/h13-15,19-20,24H,2,7-12H2,1,3-6H3
• InChIKey: LSNPNRDMJNSCAU-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.50
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol?

The IUPAC name of 3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol (CID 155575587) is 3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol.

What is the SMILES notation for 3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol?

The canonical SMILES for 3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol is C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OP(C)(=O)OC.

What is the InChIKey of 3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol?

The InChIKey is LSNPNRDMJNSCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35O4P/c1-7-8-9-10-18-14-21(24)23(22(15-18)27-28(6,25)26-5)20-13-17(4)11-12-19(20)16(2)3/h13-15,19-20,24H,2,7-12H2,1,3-6H3.

What are the key properties of 3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol?

3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol has a molecular weight of 406.50 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol is sourced from PubChem (CID 155575587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).