3,4-ditert-butyl-2,2,5,5-tetramethylhex-3-ene

C18H36 — CID 13179773

IUPAC3,4-ditert-butyl-2,2,5,5-tetramethylhex-3-ene
SMILESCC(C)(C)C(=C(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H36/c1-15(2,3)13(16(4,5)6)14(17(7,8)9)18(10,11)12/h1-12H3
InChIKeyWXTSAYDLWHISDR-UHFFFAOYSA-N
MW252.49 g/mol
LogP6.47
Rot. Bonds

About 3,4-ditert-butyl-2,2,5,5-tetramethylhex-3-ene

3,4-ditert-butyl-2,2,5,5-tetramethylhex-3-ene (PubChem CID 13179773) has the molecular formula C18H36 and a molecular weight of 252.49 g/mol. Its IUPAC name is 3,4-ditert-butyl-2,2,5,5-tetramethylhex-3-ene.

Molecular Properties

Compound Name3,4-ditert-butyl-2,2,5,5-tetramethylhex-3-ene
PubChem CID13179773
Molecular FormulaC18H36
Molecular Weight252.49 g/mol
Exact Mass252.28
IUPAC Name3,4-ditert-butyl-2,2,5,5-tetramethylhex-3-ene
SMILESCC(C)(C)C(=C(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H36/c1-15(2,3)13(16(4,5)6)14(17(7,8)9)18(10,11)12/h1-12H3
InChIKeyWXTSAYDLWHISDR-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.49
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-2,2,5,5-tetramethylhex-3-ene?
The IUPAC name of 3,4-ditert-butyl-2,2,5,5-tetramethylhex-3-ene (CID 13179773) is 3,4-ditert-butyl-2,2,5,5-tetramethylhex-3-ene.
What is the SMILES notation for 3,4-ditert-butyl-2,2,5,5-tetramethylhex-3-ene?
The canonical SMILES for 3,4-ditert-butyl-2,2,5,5-tetramethylhex-3-ene is CC(C)(C)C(=C(C(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyl-2,2,5,5-tetramethylhex-3-ene?
The InChIKey is WXTSAYDLWHISDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36/c1-15(2,3)13(16(4,5)6)14(17(7,8)9)18(10,11)12/h1-12H3.
What are the key properties of 3,4-ditert-butyl-2,2,5,5-tetramethylhex-3-ene?
3,4-ditert-butyl-2,2,5,5-tetramethylhex-3-ene has a molecular weight of 252.49 g/mol, XLogP of 6.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-2,2,5,5-tetramethylhex-3-ene is sourced from PubChem (CID 13179773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).