(3E,7E,11E)-7,8-dibutyl-2,2,13,13-tetramethyltetradeca-3,7,11-trien-5,9-diyne

C26H40 — CID 102473889

IUPAC(3E,7E,11E)-7,8-dibutyl-2,2,13,13-tetramethyltetradeca-3,7,11-trien-5,9-diyne
SMILESCCCC/C(C#C/C=C/C(C)(C)C)=C(\C#C/C=C/C(C)(C)C)CCCC
InChIInChI=1S/C26H40/c1-9-11-17-23(19-13-15-21-25(3,4)5)24(18-12-10-2)20-14-16-22-26(6,7)8/h15-16,21-22H,9-12,17-18H2,1-8H3/b21-15+,22-16+,24-23+
InChIKeyGWZVJFIKPAWXKS-MDBFFVCLSA-N
MW352.61 g/mol
LogP7.87
Rot. Bonds6

About (3E,7E,11E)-7,8-dibutyl-2,2,13,13-tetramethyltetradeca-3,7,11-trien-5,9-diyne

(3E,7E,11E)-7,8-dibutyl-2,2,13,13-tetramethyltetradeca-3,7,11-trien-5,9-diyne (PubChem CID 102473889) has the molecular formula C26H40 and a molecular weight of 352.61 g/mol. Its IUPAC name is (3E,7E,11E)-7,8-dibutyl-2,2,13,13-tetramethyltetradeca-3,7,11-trien-5,9-diyne.

Molecular Properties

Compound Name(3E,7E,11E)-7,8-dibutyl-2,2,13,13-tetramethyltetradeca-3,7,11-trien-5,9-diyne
PubChem CID102473889
Molecular FormulaC26H40
Molecular Weight352.61 g/mol
Exact Mass352.31
IUPAC Name(3E,7E,11E)-7,8-dibutyl-2,2,13,13-tetramethyltetradeca-3,7,11-trien-5,9-diyne
SMILESCCCC/C(C#C/C=C/C(C)(C)C)=C(\C#C/C=C/C(C)(C)C)CCCC
InChIInChI=1S/C26H40/c1-9-11-17-23(19-13-15-21-25(3,4)5)24(18-12-10-2)20-14-16-22-26(6,7)8/h15-16,21-22H,9-12,17-18H2,1-8H3/b21-15+,22-16+,24-23+
InChIKeyGWZVJFIKPAWXKS-MDBFFVCLSA-N
XLogP7.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.61
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3E,7E,11E)-7,8-dibutyl-2,2,13,13-tetramethyltetradeca-3,7,11-trien-5,9-diyne 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 (3E,7E,11E)-7,8-dibutyl-2,2,13,13-tetramethyltetradeca-3,7,11-trien-5,9-diyne?
The IUPAC name of (3E,7E,11E)-7,8-dibutyl-2,2,13,13-tetramethyltetradeca-3,7,11-trien-5,9-diyne (CID 102473889) is (3E,7E,11E)-7,8-dibutyl-2,2,13,13-tetramethyltetradeca-3,7,11-trien-5,9-diyne.
What is the SMILES notation for (3E,7E,11E)-7,8-dibutyl-2,2,13,13-tetramethyltetradeca-3,7,11-trien-5,9-diyne?
The canonical SMILES for (3E,7E,11E)-7,8-dibutyl-2,2,13,13-tetramethyltetradeca-3,7,11-trien-5,9-diyne is CCCC/C(C#C/C=C/C(C)(C)C)=C(\C#C/C=C/C(C)(C)C)CCCC.
What is the InChIKey of (3E,7E,11E)-7,8-dibutyl-2,2,13,13-tetramethyltetradeca-3,7,11-trien-5,9-diyne?
The InChIKey is GWZVJFIKPAWXKS-MDBFFVCLSA-N. The full InChI is InChI=1S/C26H40/c1-9-11-17-23(19-13-15-21-25(3,4)5)24(18-12-10-2)20-14-16-22-26(6,7)8/h15-16,21-22H,9-12,17-18H2,1-8H3/b21-15+,22-16+,24-23+.
What are the key properties of (3E,7E,11E)-7,8-dibutyl-2,2,13,13-tetramethyltetradeca-3,7,11-trien-5,9-diyne?
(3E,7E,11E)-7,8-dibutyl-2,2,13,13-tetramethyltetradeca-3,7,11-trien-5,9-diyne has a molecular weight of 352.61 g/mol, XLogP of 7.87, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,11E)-7,8-dibutyl-2,2,13,13-tetramethyltetradeca-3,7,11-trien-5,9-diyne is sourced from PubChem (CID 102473889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).