3-pentan-3-ylcyclohexa-1,4-diene

C11H18 — CID 123958153

IUPAC3-pentan-3-ylcyclohexa-1,4-diene
SMILESCCC(CC)C1C=CCC=C1
InChIInChI=1S/C11H18/c1-3-10(4-2)11-8-6-5-7-9-11/h6-11H,3-5H2,1-2H3
InChIKeyONPUOAPGJRKGEV-UHFFFAOYSA-N
MW150.26 g/mol
LogP3.55
Rot. Bonds3

About 3-pentan-3-ylcyclohexa-1,4-diene

3-pentan-3-ylcyclohexa-1,4-diene (PubChem CID 123958153) has the molecular formula C11H18 and a molecular weight of 150.26 g/mol. Its IUPAC name is 3-pentan-3-ylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-pentan-3-ylcyclohexa-1,4-diene
PubChem CID123958153
Molecular FormulaC11H18
Molecular Weight150.26 g/mol
Exact Mass150.14
IUPAC Name3-pentan-3-ylcyclohexa-1,4-diene
SMILESCCC(CC)C1C=CCC=C1
InChIInChI=1S/C11H18/c1-3-10(4-2)11-8-6-5-7-9-11/h6-11H,3-5H2,1-2H3
InChIKeyONPUOAPGJRKGEV-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.26
LogP ≤ 53.55
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 3-pentan-3-ylcyclohexa-1,4-diene?
The IUPAC name of 3-pentan-3-ylcyclohexa-1,4-diene (CID 123958153) is 3-pentan-3-ylcyclohexa-1,4-diene.
What is the SMILES notation for 3-pentan-3-ylcyclohexa-1,4-diene?
The canonical SMILES for 3-pentan-3-ylcyclohexa-1,4-diene is CCC(CC)C1C=CCC=C1.
What is the InChIKey of 3-pentan-3-ylcyclohexa-1,4-diene?
The InChIKey is ONPUOAPGJRKGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18/c1-3-10(4-2)11-8-6-5-7-9-11/h6-11H,3-5H2,1-2H3.
What are the key properties of 3-pentan-3-ylcyclohexa-1,4-diene?
3-pentan-3-ylcyclohexa-1,4-diene has a molecular weight of 150.26 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-ylcyclohexa-1,4-diene is sourced from PubChem (CID 123958153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).