1,2-ditert-butyl-3-(3-tert-butyl-2,2,5,5-tetramethylhex-3-en-4-yl)benzene

C28H48 — CID 91403245

IUPAC1,2-ditert-butyl-3-(3-tert-butyl-2,2,5,5-tetramethylhex-3-en-4-yl)benzene
SMILESCC(C)(C)C(=C(C(C)(C)C)C(C)(C)C)c1cccc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C28H48/c1-24(2,3)20-18-16-17-19(21(20)25(4,5)6)22(26(7,8)9)23(27(10,11)12)28(13,14)15/h16-18H,1-15H3
InChIKeyZXKRWQPFIHJPMX-UHFFFAOYSA-N
MW384.69 g/mol
LogP9.17
Rot. Bonds1

About 1,2-ditert-butyl-3-(3-tert-butyl-2,2,5,5-tetramethylhex-3-en-4-yl)benzene

1,2-ditert-butyl-3-(3-tert-butyl-2,2,5,5-tetramethylhex-3-en-4-yl)benzene (PubChem CID 91403245) has the molecular formula C28H48 and a molecular weight of 384.69 g/mol. Its IUPAC name is 1,2-ditert-butyl-3-(3-tert-butyl-2,2,5,5-tetramethylhex-3-en-4-yl)benzene.

Molecular Properties

Compound Name1,2-ditert-butyl-3-(3-tert-butyl-2,2,5,5-tetramethylhex-3-en-4-yl)benzene
PubChem CID91403245
Molecular FormulaC28H48
Molecular Weight384.69 g/mol
Exact Mass384.38
IUPAC Name1,2-ditert-butyl-3-(3-tert-butyl-2,2,5,5-tetramethylhex-3-en-4-yl)benzene
SMILESCC(C)(C)C(=C(C(C)(C)C)C(C)(C)C)c1cccc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C28H48/c1-24(2,3)20-18-16-17-19(21(20)25(4,5)6)22(26(7,8)9)23(27(10,11)12)28(13,14)15/h16-18H,1-15H3
InChIKeyZXKRWQPFIHJPMX-UHFFFAOYSA-N
XLogP9.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-3-(3-tert-butyl-2,2,5,5-tetramethylhex-3-en-4-yl)benzene?
The IUPAC name of 1,2-ditert-butyl-3-(3-tert-butyl-2,2,5,5-tetramethylhex-3-en-4-yl)benzene (CID 91403245) is 1,2-ditert-butyl-3-(3-tert-butyl-2,2,5,5-tetramethylhex-3-en-4-yl)benzene.
What is the SMILES notation for 1,2-ditert-butyl-3-(3-tert-butyl-2,2,5,5-tetramethylhex-3-en-4-yl)benzene?
The canonical SMILES for 1,2-ditert-butyl-3-(3-tert-butyl-2,2,5,5-tetramethylhex-3-en-4-yl)benzene is CC(C)(C)C(=C(C(C)(C)C)C(C)(C)C)c1cccc(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butyl-3-(3-tert-butyl-2,2,5,5-tetramethylhex-3-en-4-yl)benzene?
The InChIKey is ZXKRWQPFIHJPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48/c1-24(2,3)20-18-16-17-19(21(20)25(4,5)6)22(26(7,8)9)23(27(10,11)12)28(13,14)15/h16-18H,1-15H3.
What are the key properties of 1,2-ditert-butyl-3-(3-tert-butyl-2,2,5,5-tetramethylhex-3-en-4-yl)benzene?
1,2-ditert-butyl-3-(3-tert-butyl-2,2,5,5-tetramethylhex-3-en-4-yl)benzene has a molecular weight of 384.69 g/mol, XLogP of 9.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-3-(3-tert-butyl-2,2,5,5-tetramethylhex-3-en-4-yl)benzene is sourced from PubChem (CID 91403245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).