1-dodeca-1,3,5,7,9,11-hexaynoxy-4-propan-2-ylbenzene

C21H12O — CID 59865264

IUPAC1-dodeca-1,3,5,7,9,11-hexaynoxy-4-propan-2-ylbenzene
SMILESC#CC#CC#CC#CC#CC#COc1ccc(C(C)C)cc1
InChIInChI=1S/C21H12O/c1-4-5-6-7-8-9-10-11-12-13-18-22-21-16-14-20(15-17-21)19(2)3/h1,14-17,19H,2-3H3
InChIKeyBCSAWRRDIFUZHP-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.80
Rot. Bonds2

About 1-dodeca-1,3,5,7,9,11-hexaynoxy-4-propan-2-ylbenzene

1-dodeca-1,3,5,7,9,11-hexaynoxy-4-propan-2-ylbenzene (PubChem CID 59865264) has the molecular formula C21H12O and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-dodeca-1,3,5,7,9,11-hexaynoxy-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-dodeca-1,3,5,7,9,11-hexaynoxy-4-propan-2-ylbenzene
PubChem CID59865264
Molecular FormulaC21H12O
Molecular Weight280.33 g/mol
Exact Mass280.09
IUPAC Name1-dodeca-1,3,5,7,9,11-hexaynoxy-4-propan-2-ylbenzene
SMILESC#CC#CC#CC#CC#CC#COc1ccc(C(C)C)cc1
InChIInChI=1S/C21H12O/c1-4-5-6-7-8-9-10-11-12-13-18-22-21-16-14-20(15-17-21)19(2)3/h1,14-17,19H,2-3H3
InChIKeyBCSAWRRDIFUZHP-UHFFFAOYSA-N
XLogP2.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-dodeca-1,3,5,7,9,11-hexaynoxy-4-propan-2-ylbenzene 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 1-dodeca-1,3,5,7,9,11-hexaynoxy-4-propan-2-ylbenzene?
The IUPAC name of 1-dodeca-1,3,5,7,9,11-hexaynoxy-4-propan-2-ylbenzene (CID 59865264) is 1-dodeca-1,3,5,7,9,11-hexaynoxy-4-propan-2-ylbenzene.
What is the SMILES notation for 1-dodeca-1,3,5,7,9,11-hexaynoxy-4-propan-2-ylbenzene?
The canonical SMILES for 1-dodeca-1,3,5,7,9,11-hexaynoxy-4-propan-2-ylbenzene is C#CC#CC#CC#CC#CC#COc1ccc(C(C)C)cc1.
What is the InChIKey of 1-dodeca-1,3,5,7,9,11-hexaynoxy-4-propan-2-ylbenzene?
The InChIKey is BCSAWRRDIFUZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O/c1-4-5-6-7-8-9-10-11-12-13-18-22-21-16-14-20(15-17-21)19(2)3/h1,14-17,19H,2-3H3.
What are the key properties of 1-dodeca-1,3,5,7,9,11-hexaynoxy-4-propan-2-ylbenzene?
1-dodeca-1,3,5,7,9,11-hexaynoxy-4-propan-2-ylbenzene has a molecular weight of 280.33 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodeca-1,3,5,7,9,11-hexaynoxy-4-propan-2-ylbenzene is sourced from PubChem (CID 59865264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).