(2E,7E)-10-bromo-1-(1-ethoxypropoxy)-3,5,5,8,10-pentamethylundeca-2,7-diene

C21H39BrO2 — CID 144831538

IUPAC(2E,7E)-10-bromo-1-(1-ethoxypropoxy)-3,5,5,8,10-pentamethylundeca-2,7-diene
SMILESCCOC(CC)OC/C=C(\C)CC(C)(C)C/C=C(\C)CC(C)(C)Br
InChIInChI=1S/C21H39BrO2/c1-9-19(23-10-2)24-14-12-18(4)15-20(5,6)13-11-17(3)16-21(7,8)22/h11-12,19H,9-10,13-16H2,1-8H3/b17-11+,18-12+
InChIKeyAZTCAYZEXUKQST-JYFOCSDGSA-N
MW403.45 g/mol
LogP7.04
Rot. Bonds12

About (2E,7E)-10-bromo-1-(1-ethoxypropoxy)-3,5,5,8,10-pentamethylundeca-2,7-diene

(2E,7E)-10-bromo-1-(1-ethoxypropoxy)-3,5,5,8,10-pentamethylundeca-2,7-diene (PubChem CID 144831538) has the molecular formula C21H39BrO2 and a molecular weight of 403.45 g/mol. Its IUPAC name is (2E,7E)-10-bromo-1-(1-ethoxypropoxy)-3,5,5,8,10-pentamethylundeca-2,7-diene.

Molecular Properties

Compound Name(2E,7E)-10-bromo-1-(1-ethoxypropoxy)-3,5,5,8,10-pentamethylundeca-2,7-diene
PubChem CID144831538
Molecular FormulaC21H39BrO2
Molecular Weight403.45 g/mol
Exact Mass402.21
IUPAC Name(2E,7E)-10-bromo-1-(1-ethoxypropoxy)-3,5,5,8,10-pentamethylundeca-2,7-diene
SMILESCCOC(CC)OC/C=C(\C)CC(C)(C)C/C=C(\C)CC(C)(C)Br
InChIInChI=1S/C21H39BrO2/c1-9-19(23-10-2)24-14-12-18(4)15-20(5,6)13-11-17(3)16-21(7,8)22/h11-12,19H,9-10,13-16H2,1-8H3/b17-11+,18-12+
InChIKeyAZTCAYZEXUKQST-JYFOCSDGSA-N
XLogP7.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2E,7E)-10-bromo-1-(1-ethoxypropoxy)-3,5,5,8,10-pentamethylundeca-2,7-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,7E)-10-bromo-1-(1-ethoxypropoxy)-3,5,5,8,10-pentamethylundeca-2,7-diene?
The IUPAC name of (2E,7E)-10-bromo-1-(1-ethoxypropoxy)-3,5,5,8,10-pentamethylundeca-2,7-diene (CID 144831538) is (2E,7E)-10-bromo-1-(1-ethoxypropoxy)-3,5,5,8,10-pentamethylundeca-2,7-diene.
What is the SMILES notation for (2E,7E)-10-bromo-1-(1-ethoxypropoxy)-3,5,5,8,10-pentamethylundeca-2,7-diene?
The canonical SMILES for (2E,7E)-10-bromo-1-(1-ethoxypropoxy)-3,5,5,8,10-pentamethylundeca-2,7-diene is CCOC(CC)OC/C=C(\C)CC(C)(C)C/C=C(\C)CC(C)(C)Br.
What is the InChIKey of (2E,7E)-10-bromo-1-(1-ethoxypropoxy)-3,5,5,8,10-pentamethylundeca-2,7-diene?
The InChIKey is AZTCAYZEXUKQST-JYFOCSDGSA-N. The full InChI is InChI=1S/C21H39BrO2/c1-9-19(23-10-2)24-14-12-18(4)15-20(5,6)13-11-17(3)16-21(7,8)22/h11-12,19H,9-10,13-16H2,1-8H3/b17-11+,18-12+.
What are the key properties of (2E,7E)-10-bromo-1-(1-ethoxypropoxy)-3,5,5,8,10-pentamethylundeca-2,7-diene?
(2E,7E)-10-bromo-1-(1-ethoxypropoxy)-3,5,5,8,10-pentamethylundeca-2,7-diene has a molecular weight of 403.45 g/mol, XLogP of 7.04, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-10-bromo-1-(1-ethoxypropoxy)-3,5,5,8,10-pentamethylundeca-2,7-diene is sourced from PubChem (CID 144831538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).