1-tert-butyl-3,3-dimethylcyclopropene

C9H16 — CID 91249469

IUPAC1-tert-butyl-3,3-dimethylcyclopropene
SMILESCC(C)(C)C1=CC1(C)C
InChIInChI=1S/C9H16/c1-8(2,3)7-6-9(7,4)5/h6H,1-5H3
InChIKeyVACAEMBQRQFHJB-UHFFFAOYSA-N
MW124.23 g/mol
LogP3.00
Rot. Bonds

About 1-tert-butyl-3,3-dimethylcyclopropene

1-tert-butyl-3,3-dimethylcyclopropene (PubChem CID 91249469) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is 1-tert-butyl-3,3-dimethylcyclopropene.

Molecular Properties

Compound Name1-tert-butyl-3,3-dimethylcyclopropene
PubChem CID91249469
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name1-tert-butyl-3,3-dimethylcyclopropene
SMILESCC(C)(C)C1=CC1(C)C
InChIInChI=1S/C9H16/c1-8(2,3)7-6-9(7,4)5/h6H,1-5H3
InChIKeyVACAEMBQRQFHJB-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,3-dimethylcyclopropene?
The IUPAC name of 1-tert-butyl-3,3-dimethylcyclopropene (CID 91249469) is 1-tert-butyl-3,3-dimethylcyclopropene.
What is the SMILES notation for 1-tert-butyl-3,3-dimethylcyclopropene?
The canonical SMILES for 1-tert-butyl-3,3-dimethylcyclopropene is CC(C)(C)C1=CC1(C)C.
What is the InChIKey of 1-tert-butyl-3,3-dimethylcyclopropene?
The InChIKey is VACAEMBQRQFHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-8(2,3)7-6-9(7,4)5/h6H,1-5H3.
What are the key properties of 1-tert-butyl-3,3-dimethylcyclopropene?
1-tert-butyl-3,3-dimethylcyclopropene has a molecular weight of 124.23 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,3-dimethylcyclopropene is sourced from PubChem (CID 91249469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).