1-methyl-2-propan-2-ylcyclopenta-1,3-diene

C9H14 — CID 12500117

IUPAC1-methyl-2-propan-2-ylcyclopenta-1,3-diene
SMILESCC1=C(C(C)C)C=CC1
InChIInChI=1S/C9H14/c1-7(2)9-6-4-5-8(9)3/h4,6-7H,5H2,1-3H3
InChIKeyQUHWLERZIVFKTP-UHFFFAOYSA-N
MW122.21 g/mol
LogP2.92
Rot. Bonds1

About 1-methyl-2-propan-2-ylcyclopenta-1,3-diene

1-methyl-2-propan-2-ylcyclopenta-1,3-diene (PubChem CID 12500117) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 1-methyl-2-propan-2-ylcyclopenta-1,3-diene.

Molecular Properties

Compound Name1-methyl-2-propan-2-ylcyclopenta-1,3-diene
PubChem CID12500117
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name1-methyl-2-propan-2-ylcyclopenta-1,3-diene
SMILESCC1=C(C(C)C)C=CC1
InChIInChI=1S/C9H14/c1-7(2)9-6-4-5-8(9)3/h4,6-7H,5H2,1-3H3
InChIKeyQUHWLERZIVFKTP-UHFFFAOYSA-N
XLogP2.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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

Analyze 1-methyl-2-propan-2-ylcyclopenta-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-propan-2-ylcyclopenta-1,3-diene?
The IUPAC name of 1-methyl-2-propan-2-ylcyclopenta-1,3-diene (CID 12500117) is 1-methyl-2-propan-2-ylcyclopenta-1,3-diene.
What is the SMILES notation for 1-methyl-2-propan-2-ylcyclopenta-1,3-diene?
The canonical SMILES for 1-methyl-2-propan-2-ylcyclopenta-1,3-diene is CC1=C(C(C)C)C=CC1.
What is the InChIKey of 1-methyl-2-propan-2-ylcyclopenta-1,3-diene?
The InChIKey is QUHWLERZIVFKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-7(2)9-6-4-5-8(9)3/h4,6-7H,5H2,1-3H3.
What are the key properties of 1-methyl-2-propan-2-ylcyclopenta-1,3-diene?
1-methyl-2-propan-2-ylcyclopenta-1,3-diene has a molecular weight of 122.21 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-propan-2-ylcyclopenta-1,3-diene is sourced from PubChem (CID 12500117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).