5-ethyl-2-[3-methyl-6-[1-(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyethenyl]cyclohex-2-en-1-yl]benzene-1,3-diol

C27H36O3 — CID 123179131

About 5-ethyl-2-[3-methyl-6-[1-(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyethenyl]cyclohex-2-en-1-yl]benzene-1,3-diol

5-ethyl-2-[3-methyl-6-[1-(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyethenyl]cyclohex-2-en-1-yl]benzene-1,3-diol (PubChem CID 123179131) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is 5-ethyl-2-[3-methyl-6-[1-(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyethenyl]cyclohex-2-en-1-yl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 5-ethyl-2-[3-methyl-6-[1-(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyethenyl]cyclohex-2-en-1-yl]benzene-1,3-diol
• PubChem CID: 123179131
• Molecular Formula: C27H36O3
• Molecular Weight: 408.58 g/mol
• Exact Mass: 408.27
• IUPAC Name: 5-ethyl-2-[3-methyl-6-[1-(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyethenyl]cyclohex-2-en-1-yl]benzene-1,3-diol
• SMILES: C=C(C)C1C=CC(C)(OC(=C)C2CCC(C)=CC2c2c(O)cc(CC)cc2O)CC1
• InChI: InChI=1S/C27H36O3/c1-7-20-15-24(28)26(25(29)16-20)23-14-18(4)8-9-22(23)19(5)30-27(6)12-10-21(11-13-27)17(2)3/h10,12,14-16,21-23,28-29H,2,5,7-9,11,13H2,1,3-4,6H3
• InChIKey: HSZVMIIMAONSBW-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.58
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[3-methyl-6-[1-(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyethenyl]cyclohex-2-en-1-yl]benzene-1,3-diol?

The IUPAC name of 5-ethyl-2-[3-methyl-6-[1-(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyethenyl]cyclohex-2-en-1-yl]benzene-1,3-diol (CID 123179131) is 5-ethyl-2-[3-methyl-6-[1-(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyethenyl]cyclohex-2-en-1-yl]benzene-1,3-diol.

What is the SMILES notation for 5-ethyl-2-[3-methyl-6-[1-(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyethenyl]cyclohex-2-en-1-yl]benzene-1,3-diol?

The canonical SMILES for 5-ethyl-2-[3-methyl-6-[1-(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyethenyl]cyclohex-2-en-1-yl]benzene-1,3-diol is C=C(C)C1C=CC(C)(OC(=C)C2CCC(C)=CC2c2c(O)cc(CC)cc2O)CC1.

What is the InChIKey of 5-ethyl-2-[3-methyl-6-[1-(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyethenyl]cyclohex-2-en-1-yl]benzene-1,3-diol?

The InChIKey is HSZVMIIMAONSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-7-20-15-24(28)26(25(29)16-20)23-14-18(4)8-9-22(23)19(5)30-27(6)12-10-21(11-13-27)17(2)3/h10,12,14-16,21-23,28-29H,2,5,7-9,11,13H2,1,3-4,6H3.

What are the key properties of 5-ethyl-2-[3-methyl-6-[1-(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyethenyl]cyclohex-2-en-1-yl]benzene-1,3-diol?

5-ethyl-2-[3-methyl-6-[1-(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyethenyl]cyclohex-2-en-1-yl]benzene-1,3-diol has a molecular weight of 408.58 g/mol, XLogP of 6.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2-[3-methyl-6-[1-(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyethenyl]cyclohex-2-en-1-yl]benzene-1,3-diol is sourced from PubChem (CID 123179131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).