1-butylcyclopenta-1,3-diene

C9H13- — CID 4293996

IUPAC1-butylcyclopenta-1,3-diene
SMILESCCCCc1ccc[cH-]1
InChIInChI=1S/C9H13/c1-2-3-6-9-7-4-5-8-9/h4-5,7-8H,2-3,6H2,1H3/q-1
InChIKeyGVBQJUYCOGRYRE-UHFFFAOYSA-N
MW121.20 g/mol
LogP2.75
Rot. Bonds3

About 1-butylcyclopenta-1,3-diene

1-butylcyclopenta-1,3-diene (PubChem CID 4293996) has the molecular formula C9H13- and a molecular weight of 121.20 g/mol. Its IUPAC name is 1-butylcyclopenta-1,3-diene.

Molecular Properties

Compound Name1-butylcyclopenta-1,3-diene
PubChem CID4293996
Molecular FormulaC9H13-
Molecular Weight121.20 g/mol
Exact Mass121.10
IUPAC Name1-butylcyclopenta-1,3-diene
SMILESCCCCc1ccc[cH-]1
InChIInChI=1S/C9H13/c1-2-3-6-9-7-4-5-8-9/h4-5,7-8H,2-3,6H2,1H3/q-1
InChIKeyGVBQJUYCOGRYRE-UHFFFAOYSA-N
XLogP2.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.20
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butylcyclopenta-1,3-diene?
The IUPAC name of 1-butylcyclopenta-1,3-diene (CID 4293996) is 1-butylcyclopenta-1,3-diene.
What is the SMILES notation for 1-butylcyclopenta-1,3-diene?
The canonical SMILES for 1-butylcyclopenta-1,3-diene is CCCCc1ccc[cH-]1.
What is the InChIKey of 1-butylcyclopenta-1,3-diene?
The InChIKey is GVBQJUYCOGRYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13/c1-2-3-6-9-7-4-5-8-9/h4-5,7-8H,2-3,6H2,1H3/q-1.
What are the key properties of 1-butylcyclopenta-1,3-diene?
1-butylcyclopenta-1,3-diene has a molecular weight of 121.20 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylcyclopenta-1,3-diene is sourced from PubChem (CID 4293996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).