1,4-ditert-butylcyclopenta-1,2,3-triene

C13H20 — CID 101174423

IUPAC1,4-ditert-butylcyclopenta-1,2,3-triene
SMILESCC(C)(C)C1=C=C=C(C(C)(C)C)C1
InChIInChI=1S/C13H20/c1-12(2,3)10-7-8-11(9-10)13(4,5)6/h9H2,1-6H3
InChIKeyILAZDXCVSJMHQA-UHFFFAOYSA-N
MW176.30 g/mol
LogP4.09
Rot. Bonds

About 1,4-ditert-butylcyclopenta-1,2,3-triene

1,4-ditert-butylcyclopenta-1,2,3-triene (PubChem CID 101174423) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1,4-ditert-butylcyclopenta-1,2,3-triene.

Molecular Properties

Compound Name1,4-ditert-butylcyclopenta-1,2,3-triene
PubChem CID101174423
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1,4-ditert-butylcyclopenta-1,2,3-triene
SMILESCC(C)(C)C1=C=C=C(C(C)(C)C)C1
InChIInChI=1S/C13H20/c1-12(2,3)10-7-8-11(9-10)13(4,5)6/h9H2,1-6H3
InChIKeyILAZDXCVSJMHQA-UHFFFAOYSA-N
XLogP4.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-tert-butyl-N-methylcyclopenta-1,2-dien-1-amine
CID 176531844
1,2,3,4-tetratert-butylcyclopenta-1,3-diene
CID 19880755
4,5-ditert-butyl-2,3-dihydro-1H-triazole
CID 142489150
1,2,3-tritert-butylcyclopropene
CID 12501691
2,4-bis(2,2-dimethylpropylidene)cyclobutan-1-one
CID 164791099
4,6-ditert-butyl-1,2,3,5-tetrahydropentalene;ethane;tungsten
CID 158615083
4-tert-butyl-1-hydroxy-3H-pyridine-2,6-dione
CID 59383901
4,7-ditert-butyl-1,3-dihydroinden-2-one
CID 71145963
1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene
CID 67941557
2,4-ditert-butyl-1-methylcyclopenta-1,3-diene
CID 150460331
2,6-ditert-butyl-1,5-dihydro-s-indacene;ethane
CID 158899228
4-tert-butyl-2,3-dihydroazete
CID 147660331

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylcyclopenta-1,2,3-triene?
The IUPAC name of 1,4-ditert-butylcyclopenta-1,2,3-triene (CID 101174423) is 1,4-ditert-butylcyclopenta-1,2,3-triene.
What is the SMILES notation for 1,4-ditert-butylcyclopenta-1,2,3-triene?
The canonical SMILES for 1,4-ditert-butylcyclopenta-1,2,3-triene is CC(C)(C)C1=C=C=C(C(C)(C)C)C1.
What is the InChIKey of 1,4-ditert-butylcyclopenta-1,2,3-triene?
The InChIKey is ILAZDXCVSJMHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-12(2,3)10-7-8-11(9-10)13(4,5)6/h9H2,1-6H3.
What are the key properties of 1,4-ditert-butylcyclopenta-1,2,3-triene?
1,4-ditert-butylcyclopenta-1,2,3-triene has a molecular weight of 176.30 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylcyclopenta-1,2,3-triene is sourced from PubChem (CID 101174423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).