1,2,3,4-tetratert-butylcyclopenta-1,3-diene

C21H38 — CID 19880755

IUPAC1,2,3,4-tetratert-butylcyclopenta-1,3-diene
SMILESCC(C)(C)C1=C(C(C)(C)C)C(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C21H38/c1-18(2,3)14-13-15(19(4,5)6)17(21(10,11)12)16(14)20(7,8)9/h13H2,1-12H3
InChIKeyWAROELGYRGCNOJ-UHFFFAOYSA-N
MW290.54 g/mol
LogP7.17
Rot. Bonds

About 1,2,3,4-tetratert-butylcyclopenta-1,3-diene

1,2,3,4-tetratert-butylcyclopenta-1,3-diene (PubChem CID 19880755) has the molecular formula C21H38 and a molecular weight of 290.54 g/mol. Its IUPAC name is 1,2,3,4-tetratert-butylcyclopenta-1,3-diene.

Molecular Properties

Compound Name1,2,3,4-tetratert-butylcyclopenta-1,3-diene
PubChem CID19880755
Molecular FormulaC21H38
Molecular Weight290.54 g/mol
Exact Mass290.30
IUPAC Name1,2,3,4-tetratert-butylcyclopenta-1,3-diene
SMILESCC(C)(C)C1=C(C(C)(C)C)C(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C21H38/c1-18(2,3)14-13-15(19(4,5)6)17(21(10,11)12)16(14)20(7,8)9/h13H2,1-12H3
InChIKeyWAROELGYRGCNOJ-UHFFFAOYSA-N
XLogP7.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.54
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetratert-butylcyclopenta-1,3-diene?
The IUPAC name of 1,2,3,4-tetratert-butylcyclopenta-1,3-diene (CID 19880755) is 1,2,3,4-tetratert-butylcyclopenta-1,3-diene.
What is the SMILES notation for 1,2,3,4-tetratert-butylcyclopenta-1,3-diene?
The canonical SMILES for 1,2,3,4-tetratert-butylcyclopenta-1,3-diene is CC(C)(C)C1=C(C(C)(C)C)C(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 1,2,3,4-tetratert-butylcyclopenta-1,3-diene?
The InChIKey is WAROELGYRGCNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38/c1-18(2,3)14-13-15(19(4,5)6)17(21(10,11)12)16(14)20(7,8)9/h13H2,1-12H3.
What are the key properties of 1,2,3,4-tetratert-butylcyclopenta-1,3-diene?
1,2,3,4-tetratert-butylcyclopenta-1,3-diene has a molecular weight of 290.54 g/mol, XLogP of 7.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetratert-butylcyclopenta-1,3-diene is sourced from PubChem (CID 19880755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).