(3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne

C24H40 — CID 10871189

IUPAC(3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne
SMILESCC(C)(C)C#C/C(=C\C=C(/C=C/C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H40/c1-21(2,3)17-15-19(23(7,8)9)13-14-20(24(10,11)12)16-18-22(4,5)6/h13-15,17H,1-12H3/b17-15+,19-13+,20-14+
InChIKeyJQEYCSATYANKOT-XUHJCMKASA-N
MW328.58 g/mol
LogP7.58
Rot. Bonds2

About (3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne

(3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne (PubChem CID 10871189) has the molecular formula C24H40 and a molecular weight of 328.58 g/mol. Its IUPAC name is (3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne.

Molecular Properties

Compound Name(3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne
PubChem CID10871189
Molecular FormulaC24H40
Molecular Weight328.58 g/mol
Exact Mass328.31
IUPAC Name(3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne
SMILESCC(C)(C)C#C/C(=C\C=C(/C=C/C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H40/c1-21(2,3)17-15-19(23(7,8)9)13-14-20(24(10,11)12)16-18-22(4,5)6/h13-15,17H,1-12H3/b17-15+,19-13+,20-14+
InChIKeyJQEYCSATYANKOT-XUHJCMKASA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.58
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne?
The IUPAC name of (3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne (CID 10871189) is (3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne.
What is the SMILES notation for (3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne?
The canonical SMILES for (3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne is CC(C)(C)C#C/C(=C\C=C(/C=C/C(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne?
The InChIKey is JQEYCSATYANKOT-XUHJCMKASA-N. The full InChI is InChI=1S/C24H40/c1-21(2,3)17-15-19(23(7,8)9)13-14-20(24(10,11)12)16-18-22(4,5)6/h13-15,17H,1-12H3/b17-15+,19-13+,20-14+.
What are the key properties of (3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne?
(3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne has a molecular weight of 328.58 g/mol, XLogP of 7.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne is sourced from PubChem (CID 10871189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).