1-tert-butylcyclopenta-1,3-diene

C9H14 — CID 633714

IUPAC1-tert-butylcyclopenta-1,3-diene
SMILESCC(C)(C)C1=CC=CC1
InChIInChI=1S/C9H14/c1-9(2,3)8-6-4-5-7-8/h4-6H,7H2,1-3H3
InChIKeyNWFVDKHZNWEXAD-UHFFFAOYSA-N
MW122.21 g/mol
LogP2.92
Rot. Bonds

About 1-tert-butylcyclopenta-1,3-diene

1-tert-butylcyclopenta-1,3-diene (PubChem CID 633714) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 1-tert-butylcyclopenta-1,3-diene.

Molecular Properties

Compound Name1-tert-butylcyclopenta-1,3-diene
PubChem CID633714
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name1-tert-butylcyclopenta-1,3-diene
SMILESCC(C)(C)C1=CC=CC1
InChIInChI=1S/C9H14/c1-9(2,3)8-6-4-5-7-8/h4-6H,7H2,1-3H3
InChIKeyNWFVDKHZNWEXAD-UHFFFAOYSA-N
XLogP2.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylcyclopenta-1,3-diene?
The IUPAC name of 1-tert-butylcyclopenta-1,3-diene (CID 633714) is 1-tert-butylcyclopenta-1,3-diene.
What is the SMILES notation for 1-tert-butylcyclopenta-1,3-diene?
The canonical SMILES for 1-tert-butylcyclopenta-1,3-diene is CC(C)(C)C1=CC=CC1.
What is the InChIKey of 1-tert-butylcyclopenta-1,3-diene?
The InChIKey is NWFVDKHZNWEXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-9(2,3)8-6-4-5-7-8/h4-6H,7H2,1-3H3.
What are the key properties of 1-tert-butylcyclopenta-1,3-diene?
1-tert-butylcyclopenta-1,3-diene has a molecular weight of 122.21 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylcyclopenta-1,3-diene is sourced from PubChem (CID 633714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).