1,2,5-tritert-butylcyclopenta-1,3-diene

C17H30 — CID 12976520

IUPAC1,2,5-tritert-butylcyclopenta-1,3-diene
SMILESCC(C)(C)C1=C(C(C)(C)C)C(C(C)(C)C)C=C1
InChIInChI=1S/C17H30/c1-15(2,3)12-10-11-13(16(4,5)6)14(12)17(7,8)9/h10-12H,1-9H3
InChIKeyBDAGSOVVHVHRAC-UHFFFAOYSA-N
MW234.43 g/mol
LogP5.61
Rot. Bonds

About 1,2,5-tritert-butylcyclopenta-1,3-diene

1,2,5-tritert-butylcyclopenta-1,3-diene (PubChem CID 12976520) has the molecular formula C17H30 and a molecular weight of 234.43 g/mol. Its IUPAC name is 1,2,5-tritert-butylcyclopenta-1,3-diene.

Molecular Properties

Compound Name1,2,5-tritert-butylcyclopenta-1,3-diene
PubChem CID12976520
Molecular FormulaC17H30
Molecular Weight234.43 g/mol
Exact Mass234.23
IUPAC Name1,2,5-tritert-butylcyclopenta-1,3-diene
SMILESCC(C)(C)C1=C(C(C)(C)C)C(C(C)(C)C)C=C1
InChIInChI=1S/C17H30/c1-15(2,3)12-10-11-13(16(4,5)6)14(12)17(7,8)9/h10-12H,1-9H3
InChIKeyBDAGSOVVHVHRAC-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.43
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,5-tritert-butylcyclopenta-1,3-diene?
The IUPAC name of 1,2,5-tritert-butylcyclopenta-1,3-diene (CID 12976520) is 1,2,5-tritert-butylcyclopenta-1,3-diene.
What is the SMILES notation for 1,2,5-tritert-butylcyclopenta-1,3-diene?
The canonical SMILES for 1,2,5-tritert-butylcyclopenta-1,3-diene is CC(C)(C)C1=C(C(C)(C)C)C(C(C)(C)C)C=C1.
What is the InChIKey of 1,2,5-tritert-butylcyclopenta-1,3-diene?
The InChIKey is BDAGSOVVHVHRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30/c1-15(2,3)12-10-11-13(16(4,5)6)14(12)17(7,8)9/h10-12H,1-9H3.
What are the key properties of 1,2,5-tritert-butylcyclopenta-1,3-diene?
1,2,5-tritert-butylcyclopenta-1,3-diene has a molecular weight of 234.43 g/mol, XLogP of 5.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-tritert-butylcyclopenta-1,3-diene is sourced from PubChem (CID 12976520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).