3,6-ditert-butyl-7,7-dimethylocta-1,3,5-triene

C18H32 — CID 91150058

IUPAC3,6-ditert-butyl-7,7-dimethylocta-1,3,5-triene
SMILESC=CC(=CC=C(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H32/c1-11-14(16(2,3)4)12-13-15(17(5,6)7)18(8,9)10/h11-13H,1H2,2-10H3
InChIKeyIWLCXXDCJCFMAL-UHFFFAOYSA-N
MW248.45 g/mol
LogP6.16
Rot. Bonds2

About 3,6-ditert-butyl-7,7-dimethylocta-1,3,5-triene

3,6-ditert-butyl-7,7-dimethylocta-1,3,5-triene (PubChem CID 91150058) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is 3,6-ditert-butyl-7,7-dimethylocta-1,3,5-triene.

Molecular Properties

Compound Name3,6-ditert-butyl-7,7-dimethylocta-1,3,5-triene
PubChem CID91150058
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name3,6-ditert-butyl-7,7-dimethylocta-1,3,5-triene
SMILESC=CC(=CC=C(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H32/c1-11-14(16(2,3)4)12-13-15(17(5,6)7)18(8,9)10/h11-13H,1H2,2-10H3
InChIKeyIWLCXXDCJCFMAL-UHFFFAOYSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne
CID 143035857
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CID 88859213
[(1E)-2-tert-butylbuta-1,3-dienyl]-methyldiazene
CID 130346455
N-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline
CID 118027593
(3E,5E)-3-tert-butyl-10-(1-methoxyethoxy)deca-1,3,5-triene
CID 129173068
(3E,5E)-6-iodo-3-(trifluoromethyl)hepta-1,3,5-triene
CID 162565488
(2E,4E,6E)-5-tert-butyl-8,8-dimethylnona-2,4,6-trien-2-ol
CID 142208270
(3Z)-N,N,2,2-tetramethylhexa-3,5-dien-3-amine
CID 129256004
(3E)-5-fluoro-5-methyl-3-(trifluoromethyl)hexa-1,3-diene
CID 162612401
[(3E,5E,8E,10E)-6,8-bis(ethenyl)-7,7-dimethyl-11-[(2-methylpropan-2-yl)oxy]trideca-1,3,5,8,10,12-hexaen-3-yl] 2,2-dimethylpropanoate
CID 138474615
2,2-dimethylpropanoic acid;prop-2-enoic acid
CID 88656753
3-(bromomethylidene)-2,2,4,4-tetramethylpentane
CID 170849061

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-7,7-dimethylocta-1,3,5-triene?
The IUPAC name of 3,6-ditert-butyl-7,7-dimethylocta-1,3,5-triene (CID 91150058) is 3,6-ditert-butyl-7,7-dimethylocta-1,3,5-triene.
What is the SMILES notation for 3,6-ditert-butyl-7,7-dimethylocta-1,3,5-triene?
The canonical SMILES for 3,6-ditert-butyl-7,7-dimethylocta-1,3,5-triene is C=CC(=CC=C(C(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3,6-ditert-butyl-7,7-dimethylocta-1,3,5-triene?
The InChIKey is IWLCXXDCJCFMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32/c1-11-14(16(2,3)4)12-13-15(17(5,6)7)18(8,9)10/h11-13H,1H2,2-10H3.
What are the key properties of 3,6-ditert-butyl-7,7-dimethylocta-1,3,5-triene?
3,6-ditert-butyl-7,7-dimethylocta-1,3,5-triene has a molecular weight of 248.45 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-7,7-dimethylocta-1,3,5-triene is sourced from PubChem (CID 91150058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).