1-butan-2-ylcyclopenta-1,3-diene

C9H14 — CID 12547579

IUPAC1-butan-2-ylcyclopenta-1,3-diene
SMILESCCC(C)C1=CC=CC1
InChIInChI=1S/C9H14/c1-3-8(2)9-6-4-5-7-9/h4-6,8H,3,7H2,1-2H3
InChIKeyPSYOLXZQFQFFIK-UHFFFAOYSA-N
MW122.21 g/mol
LogP2.92
Rot. Bonds2

About 1-butan-2-ylcyclopenta-1,3-diene

1-butan-2-ylcyclopenta-1,3-diene (PubChem CID 12547579) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 1-butan-2-ylcyclopenta-1,3-diene.

Molecular Properties

Compound Name1-butan-2-ylcyclopenta-1,3-diene
PubChem CID12547579
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name1-butan-2-ylcyclopenta-1,3-diene
SMILESCCC(C)C1=CC=CC1
InChIInChI=1S/C9H14/c1-3-8(2)9-6-4-5-7-9/h4-6,8H,3,7H2,1-2H3
InChIKeyPSYOLXZQFQFFIK-UHFFFAOYSA-N
XLogP2.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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-butan-2-ylcyclopenta-1,3-diene?
The IUPAC name of 1-butan-2-ylcyclopenta-1,3-diene (CID 12547579) is 1-butan-2-ylcyclopenta-1,3-diene.
What is the SMILES notation for 1-butan-2-ylcyclopenta-1,3-diene?
The canonical SMILES for 1-butan-2-ylcyclopenta-1,3-diene is CCC(C)C1=CC=CC1.
What is the InChIKey of 1-butan-2-ylcyclopenta-1,3-diene?
The InChIKey is PSYOLXZQFQFFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-3-8(2)9-6-4-5-7-9/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 1-butan-2-ylcyclopenta-1,3-diene?
1-butan-2-ylcyclopenta-1,3-diene has a molecular weight of 122.21 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylcyclopenta-1,3-diene is sourced from PubChem (CID 12547579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).