2-[(3E,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-4-yl]oxyethyl acetate;prop-1-ene

C22H32O3 — CID 145122186

About 2-[(3E,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-4-yl]oxyethyl acetate;prop-1-ene

2-[(3E,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-4-yl]oxyethyl acetate;prop-1-ene (PubChem CID 145122186) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-[(3E,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-4-yl]oxyethyl acetate;prop-1-ene.

Molecular Properties

• Compound Name: 2-[(3E,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-4-yl]oxyethyl acetate;prop-1-ene
• PubChem CID: 145122186
• Molecular Formula: C22H32O3
• Molecular Weight: 344.50 g/mol
• Exact Mass: 344.24
• IUPAC Name: 2-[(3E,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-4-yl]oxyethyl acetate;prop-1-ene
• SMILES: C=C(C)/C=C(/OCCOC(C)=O)C(=C)C(=C)/C=C\C(=C)CC.C=CC
• InChI: InChI=1S/C19H26O3.C3H6/c1-8-15(4)9-10-16(5)17(6)19(13-14(2)3)22-12-11-21-18(7)20;1-3-2/h9-10,13H,2,4-6,8,11-12H2,1,3,7H3;3H,1H2,2H3/b10-9-,19-13+
• InChIKey: JCVYOJLIOSOZKS-KIKOSTIWSA-N
• XLogP: 5.85
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.50
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-4-yl]oxyethyl acetate;prop-1-ene?

The IUPAC name of 2-[(3E,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-4-yl]oxyethyl acetate;prop-1-ene (CID 145122186) is 2-[(3E,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-4-yl]oxyethyl acetate;prop-1-ene.

What is the SMILES notation for 2-[(3E,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-4-yl]oxyethyl acetate;prop-1-ene?

The canonical SMILES for 2-[(3E,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-4-yl]oxyethyl acetate;prop-1-ene is C=C(C)/C=C(/OCCOC(C)=O)C(=C)C(=C)/C=C\C(=C)CC.C=CC.

What is the InChIKey of 2-[(3E,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-4-yl]oxyethyl acetate;prop-1-ene?

The InChIKey is JCVYOJLIOSOZKS-KIKOSTIWSA-N. The full InChI is InChI=1S/C19H26O3.C3H6/c1-8-15(4)9-10-16(5)17(6)19(13-14(2)3)22-12-11-21-18(7)20;1-3-2/h9-10,13H,2,4-6,8,11-12H2,1,3,7H3;3H,1H2,2H3/b10-9-,19-13+;.

What are the key properties of 2-[(3E,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-4-yl]oxyethyl acetate;prop-1-ene?

2-[(3E,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-4-yl]oxyethyl acetate;prop-1-ene has a molecular weight of 344.50 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-4-yl]oxyethyl acetate;prop-1-ene is sourced from PubChem (CID 145122186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).