(5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne

C28H42 — CID 46918896

IUPAC(5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne
SMILESCC(C)(C)C(=C/C=C/C#CC#C/C=C/C=C(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C28H42/c1-25(2,3)23(26(4,5)6)21-19-17-15-13-14-16-18-20-22-24(27(7,8)9)28(10,11)12/h17-22H,1-12H3/b19-17+,20-18+
InChIKeyYHMMTACPTYDQFO-XPWSMXQVSA-N
MW378.64 g/mol
LogP8.14
Rot. Bonds2

About (5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne

(5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne (PubChem CID 46918896) has the molecular formula C28H42 and a molecular weight of 378.64 g/mol. Its IUPAC name is (5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne.

Molecular Properties

Compound Name(5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne
PubChem CID46918896
Molecular FormulaC28H42
Molecular Weight378.64 g/mol
Exact Mass378.33
IUPAC Name(5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne
SMILESCC(C)(C)C(=C/C=C/C#CC#C/C=C/C=C(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C28H42/c1-25(2,3)23(26(4,5)6)21-19-17-15-13-14-16-18-20-22-24(27(7,8)9)28(10,11)12/h17-22H,1-12H3/b19-17+,20-18+
InChIKeyYHMMTACPTYDQFO-XPWSMXQVSA-N
XLogP8.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 58.14
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 (5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne with MolForge

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Related Compounds

2,6,6,9-Tetramethyl-3-methylidenecycloundeca-1,4,8-triene
CID 162866320
6-t-Butyl-2,2,9,9-tetramethyl-3,5-decadien-7-yne
CID 545422
4-(1,1-Dimethylethyl)-5,5-dimethyl-1,3-hexadiene
CID 86177250
(3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne
CID 10871189
1,3,5-Tritert-butylcyclohepta-1,3,5-triene
CID 15910454
Cyclopentene;penta-1,3-diene;2,4,4-trimethylpent-1-ene
CID 57352584
3,12-Ditert-butyl-2,2,13,13-tetramethyltetradeca-3,5,7,9,11-pentaene
CID 91359683
3,20-Ditert-butyl-2,2,21,21-tetramethyldocosa-3,5,7,9,11,13,15,17,19-nonaene
CID 91436840
3,10-Ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7,9-tetraene
CID 91600432
3,6-Ditert-butyl-2,2,7,7-tetramethylocta-3,5-diene
CID 100951215
(5E)-3,8-ditert-butyl-2,2,9,9-tetramethyldeca-3,5,7-triene
CID 100951216
(5Z)-3,8-ditert-butyl-2,2,9,9-tetramethyldeca-3,5,7-triene
CID 100951217

Frequently Asked Questions

What is the IUPAC name of (5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne?
The IUPAC name of (5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne (CID 46918896) is (5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne.
What is the SMILES notation for (5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne?
The canonical SMILES for (5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne is CC(C)(C)C(=C/C=C/C#CC#C/C=C/C=C(C(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne?
The InChIKey is YHMMTACPTYDQFO-XPWSMXQVSA-N. The full InChI is InChI=1S/C28H42/c1-25(2,3)23(26(4,5)6)21-19-17-15-13-14-16-18-20-22-24(27(7,8)9)28(10,11)12/h17-22H,1-12H3/b19-17+,20-18+.
What are the key properties of (5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne?
(5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne has a molecular weight of 378.64 g/mol, XLogP of 8.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne is sourced from PubChem (CID 46918896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).