6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne

C18H30 — CID 545422

IUPAC6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne
SMILESCC(C)(C)C#CC(=CC=CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H30/c1-16(2,3)13-10-11-15(18(7,8)9)12-14-17(4,5)6/h10-11,13H,1-9H3
InChIKeyBTWDIZWEXSBXOU-UHFFFAOYSA-N
MW246.44 g/mol
LogP5.61
Rot. Bonds1

About 6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne

6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne (PubChem CID 545422) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is 6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne.

Molecular Properties

Compound Name6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne
PubChem CID545422
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Name6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne
SMILESCC(C)(C)C#CC(=CC=CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H30/c1-16(2,3)13-10-11-15(18(7,8)9)12-14-17(4,5)6/h10-11,13H,1-9H3
InChIKeyBTWDIZWEXSBXOU-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 55.61
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne?
The IUPAC name of 6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne (CID 545422) is 6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne.
What is the SMILES notation for 6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne?
The canonical SMILES for 6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne is CC(C)(C)C#CC(=CC=CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne?
The InChIKey is BTWDIZWEXSBXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30/c1-16(2,3)13-10-11-15(18(7,8)9)12-14-17(4,5)6/h10-11,13H,1-9H3.
What are the key properties of 6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne?
6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne has a molecular weight of 246.44 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne is sourced from PubChem (CID 545422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).