1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane

C21H34O — CID 73189550

About 1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane

1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane (PubChem CID 73189550) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is 1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane.

Molecular Properties

• Compound Name: 1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane
• PubChem CID: 73189550
• Molecular Formula: C21H34O
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.26
• IUPAC Name: 1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane
• SMILES: C=CC1(C)CCC(C(C)=CC=CC(C)(C)OC)CC1C(=C)C
• InChI: InChI=1S/C21H34O/c1-9-21(7)14-12-18(15-19(21)16(2)3)17(4)11-10-13-20(5,6)22-8/h9-11,13,18-19H,1-2,12,14-15H2,3-8H3
• InChIKey: NRZZJIIZNPJMNU-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	302.50
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane?

The IUPAC name of 1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane (CID 73189550) is 1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane.

What is the SMILES notation for 1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane?

The canonical SMILES for 1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane is C=CC1(C)CCC(C(C)=CC=CC(C)(C)OC)CC1C(=C)C.

What is the InChIKey of 1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane?

The InChIKey is NRZZJIIZNPJMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O/c1-9-21(7)14-12-18(15-19(21)16(2)3)17(4)11-10-13-20(5,6)22-8/h9-11,13,18-19H,1-2,12,14-15H2,3-8H3.

What are the key properties of 1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane?

1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane has a molecular weight of 302.50 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane is sourced from PubChem (CID 73189550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).